CID 171120849

Omega-linoleoyloxy-cer(d21:1/33:0)

Structural Information

Molecular Formula
C72H137NO5
SMILES
CCCCCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C72H137NO5/c1-3-5-7-9-11-13-15-17-19-37-40-44-48-52-56-60-64-70(75)69(68-74)73-71(76)65-61-57-53-49-45-41-38-34-32-30-28-26-24-22-20-21-23-25-27-29-31-33-35-39-43-47-51-55-59-63-67-78-72(77)66-62-58-54-50-46-42-36-18-16-14-12-10-8-6-4-2/h12,14,18,36,60,64,69-70,74-75H,3-11,13,15-17,19-35,37-59,61-63,65-68H2,1-2H3,(H,73,76)/b14-12-,36-18-,64-60+/t69-,70+/m0/s1
InChIKey
GTDYWVRGPQTMPP-HWSMFMFWSA-N
Compound name
[33-[[(E,2S,3R)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-33-oxotritriacontyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1096.0497 Da
Monoisotopic Mass

29.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1097.0570 359.7
[M+Na]+ 1119.0389 360.8
[M-H]- 1095.0424 338.2
[M+NH4]+ 1114.0835 360.9
[M+K]+ 1135.0129 375.2
[M+H-H2O]+ 1079.0470 355.3
[M+HCOO]- 1141.0479 345.2
[M+CH3COO]- 1155.0636 351.4
[M+Na-2H]- 1117.0244 331.5
[M]+ 1096.0492 358.5
[M]- 1096.0502 358.5
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.