CID 171120831

Omega-linoleoyloxy-cer(d21:0/28:0)

Structural Information

Molecular Formula
C67H129NO5
SMILES
CCCCCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C67H129NO5/c1-3-5-7-9-11-13-15-17-19-32-35-39-43-47-51-55-59-65(70)64(63-69)68-66(71)60-56-52-48-44-40-36-33-29-27-25-23-21-20-22-24-26-28-30-34-38-42-46-50-54-58-62-73-67(72)61-57-53-49-45-41-37-31-18-16-14-12-10-8-6-4-2/h12,14,18,31,64-65,69-70H,3-11,13,15-17,19-30,32-63H2,1-2H3,(H,68,71)/b14-12-,31-18-/t64-,65+/m0/s1
InChIKey
PGVUTAQZFCXTFG-UTFBYWRHSA-N
Compound name
[28-[[(2S,3R)-1,3-dihydroxyhenicosan-2-yl]amino]-28-oxooctacosyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1027.987 Da
Monoisotopic Mass

27.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1028.9943 349.7
[M+Na]+ 1050.9762 350.9
[M-H]- 1026.9797 329.1
[M+NH4]+ 1046.0208 350.5
[M+K]+ 1066.9502 363.8
[M+H-H2O]+ 1010.9843 345.5
[M+HCOO]- 1072.9852 335.9
[M+CH3COO]- 1087.0009 341.0
[M+Na-2H]- 1048.9617 322.3
[M]+ 1027.9865 347.7
[M]- 1027.9875 347.7
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.