CID 131750694

Ganglioside gt1c (d18:1/26:1(17z))

Structural Information

Molecular Formula
C104H180N4O47
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([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)NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C104H180N4O47/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/h21-22,41,43,61-73,75-98,109-115,120-124,126-135H,7-20,23-40,42,44-56H2,1-6H3,(H,105,117)(H,106,118)(H,107,119)(H,108,125)(H,136,137)(H,138,139)(H,140,141)/b22-21-,43-41+/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
VOYOERBQVMMBLE-CDZHRIPTSA-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-[(E,2S,3R)-2-[[(Z)-hexacos-17-enoyl]amino]-3-hydroxyoctadec-4-enoxy]-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

2237.182 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2238.1893 461.1
[M+Na]+ 2260.1712 464.5
[M+NH4]+ 2255.2158 466.4
[M+K]+ 2276.1452 452.2
[M-H]- 2236.1747 464.7
[M+Na-2H]- 2258.1567 485.3
[M]+ 2237.1815 467.6
[M]- 2237.1825 467.6
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.