CID 171120782

Omega-linoleoyloxy-cer(d18:1/26:0)

Structural Information

Molecular Formula
C62H117NO5
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C62H117NO5/c1-3-5-7-9-11-13-15-17-27-32-36-40-44-48-52-56-62(67)68-57-53-49-45-41-37-33-29-26-24-22-20-18-19-21-23-25-28-31-35-39-43-47-51-55-61(66)63-59(58-64)60(65)54-50-46-42-38-34-30-16-14-12-10-8-6-4-2/h11,13,17,27,50,54,59-60,64-65H,3-10,12,14-16,18-26,28-49,51-53,55-58H2,1-2H3,(H,63,66)/b13-11-,27-17-,54-50+/t59-,60+/m0/s1
InChIKey
BZIDKIRJTWYFNX-DHDOGFLMSA-N
Compound name
[26-[[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]amino]-26-oxohexacosyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

955.8932 Da
Monoisotopic Mass

24.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 956.90048 333.9
[M+Na]+ 978.88242 336.5
[M-H]- 954.88592 315.9
[M+NH4]+ 973.92702 334.9
[M+K]+ 994.85636 346.9
[M+H-H2O]+ 938.89046 330.1
[M+HCOO]- 1000.8914 322.6
[M+CH3COO]- 1014.9071 328.5
[M+Na-2H]- 976.86787 308.6
[M]+ 955.89265 330.9
[M]- 955.89375 330.9
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.