CID 20057337

Ganglioside gm2 (d18:1/22:0)

Structural Information

Molecular Formula
C71H129N3O26
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=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/C71H129N3O26/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-54(84)74-47(48(81)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)44-93-68-61(89)60(88)63(52(42-77)95-68)97-69-62(90)66(64(53(43-78)96-69)98-67-56(73-46(4)80)59(87)58(86)51(41-76)94-67)100-71(70(91)92)39-49(82)55(72-45(3)79)65(99-71)57(85)50(83)40-75/h35,37,47-53,55-69,75-78,81-83,85-90H,5-34,36,38-44H2,1-4H3,(H,72,79)(H,73,80)(H,74,84)(H,91,92)/b37-35+/t47-,48+,49-,50+,51+,52+,53+,55+,56+,57+,58-,59+,60+,61+,62+,63+,64-,65?,66+,67-,68+,69-,71-/m0/s1
InChIKey
RYNUUTYLKCXBJV-MHEHBWOHSA-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-(docosanoylamino)-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

0
Patents

1439.8865 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1440.8938 377.7
[M+Na]+ 1462.8757 371.6
[M-H]- 1438.8792 379.4
[M+NH4]+ 1457.9203 376.3
[M+K]+ 1478.8497 369.3
[M+H-H2O]+ 1422.8838 367.7
[M+HCOO]- 1484.8847 374.8
[M+CH3COO]- 1498.9004 375.3
[M+Na-2H]- 1460.8612 415.6
[M]+ 1439.8860 376.9
[M]- 1439.8870 376.9
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.