CID 53481170

Ganglioside gm2 (d18:0/12:0)

Structural Information

Molecular Formula
C62H112N2O26
SMILES
CCCCCCCCCCCCCCC[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)CC(=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/C62H112N2O26/c1-5-7-9-11-13-15-16-17-18-20-21-23-25-27-40(71)39(64-46(74)28-26-24-22-19-14-12-10-8-6-2)35-83-59-52(79)51(78)54(44(33-67)85-59)87-60-53(80)57(55(45(34-68)86-60)88-58-38(29-36(3)69)48(75)50(77)43(32-66)84-58)90-62(61(81)82)30-41(72)47(63-37(4)70)56(89-62)49(76)42(73)31-65/h38-45,47-60,65-68,71-73,75-80H,5-35H2,1-4H3,(H,63,70)(H,64,74)(H,81,82)/t38-,39+,40-,41+,42-,43-,44-,45-,47-,48-,49-,50+,51-,52-,53-,54-,55+,56?,57-,58+,59-,60+,62+/m1/s1
InChIKey
UKUHZABZYBYURP-UEJXXIOUSA-N
Compound name
(2S,4S,5R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-6-[(2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadecoxy]-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

0
Patents

1300.7504 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1301.7577 357.9
[M+Na]+ 1323.7396 359.1
[M+NH4]+ 1318.7842 360.5
[M+K]+ 1339.7136 358.3
[M-H]- 1299.7431 355.4
[M+Na-2H]- 1321.7251 383.1
[M]+ 1300.7499 360.1
[M]- 1300.7509 360.1
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.