CID 73425489

Ceramide 1 a

Structural Information

Molecular Formula
C63H121NO6
SMILES
CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O)O
InChI
InChI=1S/C63H121NO6/c1-3-5-7-9-11-13-15-17-28-32-36-40-44-48-52-56-62(68)70-57-53-49-45-41-37-33-30-27-25-23-21-19-18-20-22-24-26-29-31-35-39-43-47-51-55-61(67)64-59(58-65)63(69)60(66)54-50-46-42-38-34-16-14-12-10-8-6-4-2/h11,13,17,28,59-60,63,65-66,69H,3-10,12,14-16,18-27,29-58H2,1-2H3,(H,64,67)/b13-11-,28-17-/t59-,60+,63-/m0/s1
InChIKey
RBBHGNBWKGCPAF-XEKXCHJCSA-N
Compound name
[27-oxo-27-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]amino]heptacosyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

136
Patents

987.9194 Da
Monoisotopic Mass

24.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 988.92668 338.2
[M+Na]+ 1010.9086 339.0
[M-H]- 986.91212 320.7
[M+NH4]+ 1005.9532 339.0
[M+K]+ 1026.8826 350.7
[M+H-H2O]+ 970.91666 333.9
[M+HCOO]- 1032.9176 321.6
[M+CH3COO]- 1046.9333 331.4
[M+Na-2H]- 1008.8941 311.8
[M]+ 987.91885 335.3
[M]- 987.91995 335.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe