CID 20057336

Ganglioside gm2 (d18:1/20:0)

Structural Information

Molecular Formula
C69H125N3O26
SMILES
CCCCCCCCCCCCCCCCCCCC(=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/C69H125N3O26/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-52(82)72-45(46(79)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-91-66-59(87)58(86)61(50(40-75)93-66)95-67-60(88)64(62(51(41-76)94-67)96-65-54(71-44(4)78)57(85)56(84)49(39-74)92-65)98-69(68(89)90)37-47(80)53(70-43(3)77)63(97-69)55(83)48(81)38-73/h33,35,45-51,53-67,73-76,79-81,83-88H,5-32,34,36-42H2,1-4H3,(H,70,77)(H,71,78)(H,72,82)(H,89,90)/b35-33+/t45-,46+,47-,48+,49+,50+,51+,53+,54+,55+,56-,57+,58+,59+,60+,61+,62-,63?,64+,65-,66+,67-,69-/m0/s1
InChIKey
OBOZLYBYENZWAE-PWUMRELJSA-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-6-[(E,2S,3R)-3-hydroxy-2-(icosanoylamino)octadec-4-enoxy]-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
3
Annotation Hits

0
References

0
Patents

1411.8551 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1412.8624 373.4
[M+Na]+ 1434.8443 367.2
[M-H]- 1410.8478 375.1
[M+NH4]+ 1429.8889 372.0
[M+K]+ 1450.8183 365.2
[M+H-H2O]+ 1394.8524 363.5
[M+HCOO]- 1456.8533 370.6
[M+CH3COO]- 1470.8690 371.2
[M+Na-2H]- 1432.8298 411.2
[M]+ 1411.8546 372.8
[M]- 1411.8556 372.8
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.