CID 20057342

Ganglioside gm2 (d18:1/25:0)

Structural Information

Molecular Formula
C74H135N3O26
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)NC(=O)C)O[C@@]4(C[C@@H]([C@H](C(O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C74H135N3O26/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-57(87)77-50(51(84)40-38-36-34-32-30-28-18-16-14-12-10-8-6-2)47-96-71-64(92)63(91)66(55(45-80)98-71)100-72-65(93)69(67(56(46-81)99-72)101-70-59(76-49(4)83)62(90)61(89)54(44-79)97-70)103-74(73(94)95)42-52(85)58(75-48(3)82)68(102-74)60(88)53(86)43-78/h38,40,50-56,58-72,78-81,84-86,88-93H,5-37,39,41-47H2,1-4H3,(H,75,82)(H,76,83)(H,77,87)(H,94,95)/b40-38+/t50-,51+,52-,53+,54+,55+,56+,58+,59+,60+,61-,62+,63+,64+,65+,66+,67-,68?,69+,70-,71+,72-,74-/m0/s1
InChIKey
YQYNFJQCYYZRLZ-HQQGIQBGSA-N
Compound name
(2S,4S,5R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(pentacosanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1481.9333 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1482.9406 384.1
[M+Na]+ 1504.9225 378.0
[M-H]- 1480.9260 385.9
[M+NH4]+ 1499.9671 382.6
[M+K]+ 1520.8965 375.3
[M+H-H2O]+ 1464.9306 373.8
[M+HCOO]- 1526.9315 381.0
[M+CH3COO]- 1540.9472 381.3
[M+Na-2H]- 1502.9080 422.2
[M]+ 1481.9328 383.1
[M]- 1481.9338 383.1
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.