CID 171120789

Omega-linoleoyloxy-cer(d18:2/30:0)

Structural Information

Molecular Formula
C66H123NO5
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCC/C=C\CCC)O
InChI
InChI=1S/C66H123NO5/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/h8,10-11,13,17,31,54,58,63-64,68-69H,3-7,9,12,14-16,18-30,32-53,55-57,59-62H2,1-2H3,(H,67,70)/b10-8-,13-11-,31-17-,58-54+/t63-,64+/m0/s1
InChIKey
RQSVWZFTQZXZFY-MMMAJSCNSA-N
Compound name
[30-[[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]amino]-30-oxotriacontyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1009.9401 Da
Monoisotopic Mass

25.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1010.9474 342.0
[M+Na]+ 1032.9293 344.6
[M-H]- 1008.9328 323.5
[M+NH4]+ 1027.9739 343.4
[M+K]+ 1048.9033 356.2
[M+H-H2O]+ 992.93736 338.0
[M+HCOO]- 1054.9383 330.3
[M+CH3COO]- 1068.9540 337.1
[M+Na-2H]- 1030.9148 316.1
[M]+ 1009.9396 339.5
[M]- 1009.9406 339.5
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

No patent data available for this compound.