CID 53481281

Ganglioside gt1c (d18:0/26:0)

Structural Information

Molecular Formula
C104H184N4O47
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)CC(=O)C)O[C@@]5(C[C@@H]([C@H](C(O5)[C@@H]([C@@H](CO)O[C@@]6(C[C@@H]([C@H](C(O6)[C@@H]([C@@H](CO)O[C@@]7(C[C@@H]([C@H](C(O7)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O
InChI
InChI=1S/C104H184N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-74(125)108-62(63(120)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)56-142-96-86(134)84(132)89(72(54-114)145-96)148-98-87(135)94(90(73(55-115)146-98)149-95-61(45-57(3)116)88(80(128)69(51-111)143-95)147-97-85(133)83(131)79(127)68(50-110)144-97)155-104(101(140)141)48-66(123)77(107-60(6)119)93(154-104)82(130)71(53-113)151-103(100(138)139)47-65(122)76(106-59(5)118)92(153-103)81(129)70(52-112)150-102(99(136)137)46-64(121)75(105-58(4)117)91(152-102)78(126)67(124)49-109/h61-73,75-98,109-115,120-124,126-135H,7-56H2,1-6H3,(H,105,117)(H,106,118)(H,107,119)(H,108,125)(H,136,137)(H,138,139)(H,140,141)/t61-,62+,63-,64+,65+,66+,67-,68-,69-,70-,71-,72-,73-,75-,76-,77-,78-,79+,80+,81-,82-,83+,84-,85-,86-,87-,88-,89-,90+,91?,92?,93?,94-,95+,96-,97+,98+,102-,103-,104+/m1/s1
InChIKey
GZLMBIJQZKTHPV-OTCHOCBWSA-N
Compound name
(2S,4S,5R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadecoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-5-[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

2241.2131 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2242.2204 446.2
[M+Na]+ 2264.2023 440.2
[M-H]- 2240.2058 460.4
[M+NH4]+ 2259.2469 444.9
[M+K]+ 2280.1763 435.2
[M+H-H2O]+ 2224.2104 434.8
[M+HCOO]- 2286.2113 441.3
[M+CH3COO]- 2300.2270 439.1
[M+Na-2H]- 2262.1878 482.8
[M]+ 2241.2126 418.0
[M]- 2241.2136 418.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.