CID 171120777

Omega-linoleoyloxy-cer(d18:0/34:0)

Structural Information

Molecular Formula
C70H135NO5
SMILES
CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C70H135NO5/c1-3-5-7-9-11-13-15-17-35-40-44-48-52-56-60-64-70(75)76-65-61-57-53-49-45-41-37-34-32-30-28-26-24-22-20-18-19-21-23-25-27-29-31-33-36-39-43-47-51-55-59-63-69(74)71-67(66-72)68(73)62-58-54-50-46-42-38-16-14-12-10-8-6-4-2/h11,13,17,35,67-68,72-73H,3-10,12,14-16,18-34,36-66H2,1-2H3,(H,71,74)/b13-11-,35-17-/t67-,68+/m0/s1
InChIKey
WQOXALCJUMJMGO-ZWMXTVGOSA-N
Compound name
[34-[[(2S,3R)-1,3-dihydroxyoctadecan-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

1070.034 Da
Monoisotopic Mass

28.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1071.0413 357.3
[M+Na]+ 1093.0232 358.1
[M-H]- 1069.0267 335.7
[M+NH4]+ 1088.0678 358.2
[M+K]+ 1108.9972 372.2
[M+H-H2O]+ 1053.0313 353.0
[M+HCOO]- 1115.0322 342.6
[M+CH3COO]- 1129.0479 347.8
[M+Na-2H]- 1091.0087 329.1
[M]+ 1070.0335 356.0
[M]- 1070.0345 356.0
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.