CID 22833631

Ganglioside ga1 (d18:1/26:1(17z))

Structural Information

Molecular Formula
C70H128N2O23
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1C([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[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O)O)O)O)NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C70H128N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-54(79)72-48(49(78)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)46-88-68-62(86)59(83)65(52(44-75)91-68)94-70-63(87)60(84)64(53(45-76)92-70)93-67-55(71-47(3)77)66(57(81)51(43-74)89-67)95-69-61(85)58(82)56(80)50(42-73)90-69/h18-19,38,40,48-53,55-70,73-76,78,80-87H,4-17,20-37,39,41-46H2,1-3H3,(H,71,77)(H,72,79)/b19-18-,40-38+/t48-,49+,50+,51+,52+,53+,55+,56-,57-,58-,59+,60+,61+,62?,63+,64-,65+,66+,67-,68+,69-,70-/m0/s1
InChIKey
IUMXYENFRLYSPF-HDWONUQSSA-N
Compound name
(Z)-N-[(E,2S,3R)-1-[(2R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]hexacos-17-enamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1364.8907 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1365.8980 368.0
[M+Na]+ 1387.8799 364.3
[M-H]- 1363.8834 365.8
[M+NH4]+ 1382.9245 366.7
[M+K]+ 1403.8539 361.8
[M+H-H2O]+ 1347.8880 360.4
[M+HCOO]- 1409.8889 365.6
[M+CH3COO]- 1423.9046 366.4
[M+Na-2H]- 1385.8654 402.9
[M]+ 1364.8902 367.8
[M]- 1364.8912 367.8
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.