CID 53481280

Ganglioside gt1c (d18:0/25:0)

Structural Information

Molecular Formula
C103H182N4O47
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(=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/C103H182N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-73(124)107-61(62(119)42-40-38-36-34-32-30-20-18-16-14-12-10-8-2)55-141-95-85(133)83(131)88(71(53-113)144-95)147-97-86(134)93(89(72(54-114)145-97)148-94-60(44-56(3)115)87(79(127)68(50-110)142-94)146-96-84(132)82(130)78(126)67(49-109)143-96)154-103(100(139)140)47-65(122)76(106-59(6)118)92(153-103)81(129)70(52-112)150-102(99(137)138)46-64(121)75(105-58(5)117)91(152-102)80(128)69(51-111)149-101(98(135)136)45-63(120)74(104-57(4)116)90(151-101)77(125)66(123)48-108/h60-72,74-97,108-114,119-123,125-134H,7-55H2,1-6H3,(H,104,116)(H,105,117)(H,106,118)(H,107,124)(H,135,136)(H,137,138)(H,139,140)/t60-,61+,62-,63+,64+,65+,66-,67-,68-,69-,70-,71-,72-,74-,75-,76-,77-,78+,79+,80-,81-,82+,83-,84-,85-,86-,87-,88-,89+,90?,91?,92?,93-,94+,95-,96+,97+,101-,102-,103+/m1/s1
InChIKey
OUFDDAGCYLYPKD-YYDRNDETSA-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)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R)-3-hydroxy-2-(pentacosanoylamino)octadecoxy]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

2227.1975 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2228.2048 445.4
[M+Na]+ 2250.1867 439.4
[M-H]- 2226.1902 459.7
[M+NH4]+ 2245.2313 444.2
[M+K]+ 2266.1607 434.5
[M+H-H2O]+ 2210.1948 434.2
[M+HCOO]- 2272.1957 440.6
[M+CH3COO]- 2286.2114 438.4
[M+Na-2H]- 2248.1722 482.0
[M]+ 2227.1970 417.4
[M]- 2227.1980 417.4
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.