CID 5282311

3-dehydroxy ceramide 1

Structural Information

Molecular Formula
C66H125NO5
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C66H125NO5/c1-3-5-7-9-11-13-15-17-31-36-40-44-48-52-56-60-66(71)72-61-57-53-49-45-41-37-33-30-28-26-24-22-20-18-19-21-23-25-27-29-32-35-39-43-47-51-55-59-65(70)67-63(62-68)64(69)58-54-50-46-42-38-34-16-14-12-10-8-6-4-2/h11,13,17,31,54,58,63-64,68-69H,3-10,12,14-16,18-30,32-53,55-57,59-62H2,1-2H3,(H,67,70)/b13-11-,31-17-,58-54+/t63-,64+/m0/s1
InChIKey
CJKGLEVYDCRGBX-FQYIUYQHSA-N
Compound name
[30-[[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]amino]-30-oxotriacontyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

419
Patents

1011.95575 Da
Monoisotopic Mass

26.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1012.9630 344.5
[M+Na]+ 1034.9450 346.5
[M-H]- 1010.9485 325.1
[M+NH4]+ 1029.9896 345.6
[M+K]+ 1050.9189 358.5
[M+H-H2O]+ 994.95301 340.5
[M+HCOO]- 1056.9540 331.9
[M+CH3COO]- 1070.9696 337.9
[M+Na-2H]- 1032.9304 318.0
[M]+ 1011.9552 342.2
[M]- 1011.9563 342.2
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

patents stripe