CID 53481186

Ganglioside gm2 (d18:1/18:1(11z))

Structural Information

Molecular Formula
C68H120N2O26
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)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)CCCCCCCCC/C=C\CCCCCC)O
InChI
InChI=1S/C68H120N2O26/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(80)70-45(46(77)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-89-65-58(85)57(84)60(50(39-73)91-65)93-66-59(86)63(61(51(40-74)92-66)94-64-44(35-42(3)75)54(81)56(83)49(38-72)90-64)96-68(67(87)88)36-47(78)53(69-43(4)76)62(95-68)55(82)48(79)37-71/h15,17,31,33,44-51,53-66,71-74,77-79,81-86H,5-14,16,18-30,32,34-41H2,1-4H3,(H,69,76)(H,70,80)(H,87,88)/b17-15-,33-31+/t44-,45+,46-,47+,48-,49-,50-,51-,53-,54-,55-,56+,57-,58-,59-,60-,61+,62?,63-,64+,65-,66+,68+/m1/s1
InChIKey
IFFZTEQUGLSSTQ-DTLCATJTSA-N
Compound name
(2S,4S,5R)-5-acetamido-2-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-[[(Z)-octadec-11-enoyl]amino]octadec-4-enoxy]oxan-3-yl]oxy-5-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-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

1380.813 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1381.8203 365.6
[M+Na]+ 1403.8022 359.8
[M-H]- 1379.8057 367.4
[M+NH4]+ 1398.8468 364.4
[M+K]+ 1419.7762 356.7
[M+H-H2O]+ 1363.8103 356.2
[M+HCOO]- 1425.8112 363.3
[M+CH3COO]- 1439.8269 364.1
[M+Na-2H]- 1401.7877 402.0
[M]+ 1380.8125 365.9
[M]- 1380.8135 365.9
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.