CID 171120792

Omega-linoleoyloxy-cer(d18:2/34:0)

Structural Information

Molecular Formula
C70H131NO5
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCC/C=C\CCC)O
InChI
InChI=1S/C70H131NO5/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/h8,10-11,13,17,35,58,62,67-68,72-73H,3-7,9,12,14-16,18-34,36-57,59-61,63-66H2,1-2H3,(H,71,74)/b10-8-,13-11-,35-17-,62-58+/t67-,68+/m0/s1
InChIKey
SSFOHTCQTBSOSA-NICHUYIKSA-N
Compound name
[34-[[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-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

1066.0027 Da
Monoisotopic Mass

27.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1067.0100 352.2
[M+Na]+ 1088.9919 354.2
[M-H]- 1064.9954 332.2
[M+NH4]+ 1084.0365 353.6
[M+K]+ 1104.9659 367.4
[M+H-H2O]+ 1049.0000 348.0
[M+HCOO]- 1111.0009 339.2
[M+CH3COO]- 1125.0166 346.2
[M+Na-2H]- 1086.9774 325.1
[M]+ 1066.0022 350.5
[M]- 1066.0032 350.5
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.