CID 171120790

Omega-linoleoyloxy-cer(d18:2/31:0)

Structural Information

Molecular Formula
C67H125NO5
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCC/C=C\CCC)O
InChI
InChI=1S/C67H125NO5/c1-3-5-7-9-11-13-15-17-32-37-41-45-49-53-57-61-67(72)73-62-58-54-50-46-42-38-34-31-29-27-25-23-21-19-18-20-22-24-26-28-30-33-36-40-44-48-52-56-60-66(71)68-64(63-69)65(70)59-55-51-47-43-39-35-16-14-12-10-8-6-4-2/h8,10-11,13,17,32,55,59,64-65,69-70H,3-7,9,12,14-16,18-31,33-54,56-58,60-63H2,1-2H3,(H,68,71)/b10-8-,13-11-,32-17-,59-55+/t64-,65+/m0/s1
InChIKey
SIZWHPCUXGHZOK-JAEQNTFJSA-N
Compound name
[31-[[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]amino]-31-oxohentriacontyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1023.95575 Da
Monoisotopic Mass

25.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1024.9630 344.6
[M+Na]+ 1046.9450 347.0
[M-H]- 1022.9485 325.7
[M+NH4]+ 1041.9896 346.0
[M+K]+ 1062.9189 359.0
[M+H-H2O]+ 1006.9530 340.6
[M+HCOO]- 1068.9540 332.6
[M+CH3COO]- 1082.9696 339.4
[M+Na-2H]- 1044.9304 318.4
[M]+ 1023.9552 342.3
[M]- 1023.9563 342.3
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

No patent data available for this compound.