CID 171120882

Omega-linoleoyloxy-cer(t18:1(6oh)/36:0)

Structural Information

Molecular Formula
C72H137NO6
SMILES
CCCCCCCCCCCC[C@H](/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O)O
InChI
InChI=1S/C72H137NO6/c1-3-5-7-9-11-13-15-16-36-40-43-47-51-55-59-63-72(78)79-66-60-56-52-48-44-41-38-35-33-31-29-27-25-23-21-19-17-18-20-22-24-26-28-30-32-34-37-39-42-46-50-54-58-62-71(77)73-69(67-74)70(76)65-64-68(75)61-57-53-49-45-14-12-10-8-6-4-2/h11,13,16,36,64-65,68-70,74-76H,3-10,12,14-15,17-35,37-63,66-67H2,1-2H3,(H,73,77)/b13-11-,36-16-,65-64+/t68-,69+,70-/m1/s1
InChIKey
OUIPNCZDRYHIQT-QERQZKGDSA-N
Compound name
[36-oxo-36-[[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]amino]hexatriacontyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1112.0446 Da
Monoisotopic Mass

28.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1113.0519 358.3
[M+Na]+ 1135.0338 358.5
[M-H]- 1111.0373 338.6
[M+NH4]+ 1130.0784 359.7
[M+K]+ 1151.0078 373.3
[M+H-H2O]+ 1095.0419 353.6
[M+HCOO]- 1157.0428 339.8
[M+CH3COO]- 1171.0585 350.9
[M+Na-2H]- 1133.0193 330.0
[M]+ 1112.0441 357.2
[M]- 1112.0451 357.2
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.