CID 20057332

Ganglioside gm2 (d18:1/12:0)

Structural Information

Molecular Formula
C61H109N3O26
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)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)NC(=O)CCCCCCCCCCC)O
InChI
InChI=1S/C61H109N3O26/c1-5-7-9-11-13-15-16-17-18-20-21-23-25-27-38(71)37(64-44(74)28-26-24-22-19-14-12-10-8-6-2)34-83-58-51(79)50(78)53(42(32-67)85-58)87-59-52(80)56(54(43(33-68)86-59)88-57-46(63-36(4)70)49(77)48(76)41(31-66)84-57)90-61(60(81)82)29-39(72)45(62-35(3)69)55(89-61)47(75)40(73)30-65/h25,27,37-43,45-59,65-68,71-73,75-80H,5-24,26,28-34H2,1-4H3,(H,62,69)(H,63,70)(H,64,74)(H,81,82)/b27-25+/t37-,38+,39-,40+,41+,42+,43+,45+,46+,47+,48-,49+,50+,51+,52+,53+,54-,55?,56+,57-,58+,59-,61-/m0/s1
InChIKey
UBCMQDIOEUZUPT-XYXKSNPQSA-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)-6-[(E,2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)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

2
Patents

1299.73 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1300.7373 355.6
[M+Na]+ 1322.7192 349.3
[M-H]- 1298.7227 357.1
[M+NH4]+ 1317.7638 354.4
[M+K]+ 1338.6932 348.3
[M+H-H2O]+ 1282.7273 346.4
[M+HCOO]- 1344.7282 353.4
[M+CH3COO]- 1358.7439 354.4
[M+Na-2H]- 1320.7047 392.8
[M]+ 1299.7295 355.5
[M]- 1299.7305 355.5
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

patents stripe