CID 171120810

Omega-linoleoyloxy-cer(d19:1/34:0)

Structural Information

Molecular Formula
C71H135NO5
SMILES
CCCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C71H135NO5/c1-3-5-7-9-11-13-15-17-36-41-45-49-53-57-61-65-71(76)77-66-62-58-54-50-46-42-38-35-33-31-29-27-25-23-21-19-20-22-24-26-28-30-32-34-37-40-44-48-52-56-60-64-70(75)72-68(67-73)69(74)63-59-55-51-47-43-39-18-16-14-12-10-8-6-4-2/h11,13,17,36,59,63,68-69,73-74H,3-10,12,14-16,18-35,37-58,60-62,64-67H2,1-2H3,(H,72,75)/b13-11-,36-17-,63-59+/t68-,69+/m0/s1
InChIKey
HAPABFAZNOTIPG-REMQULSXSA-N
Compound name
[34-[[(E,2S,3R)-1,3-dihydroxynonadec-4-en-2-yl]amino]-34-oxotetratriacontyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1082.034 Da
Monoisotopic Mass

28.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1083.0413 357.2
[M+Na]+ 1105.0232 358.4
[M-H]- 1081.0267 336.1
[M+NH4]+ 1100.0678 358.4
[M+K]+ 1120.9972 372.5
[M+H-H2O]+ 1065.0313 352.9
[M+HCOO]- 1127.0322 343.0
[M+CH3COO]- 1141.0479 349.2
[M+Na-2H]- 1103.0087 329.3
[M]+ 1082.0335 355.9
[M]- 1082.0345 355.9
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.