CID 122382708

Chebi:157653

Structural Information

Molecular Formula
C68H129NO5
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C68H129NO5/c1-3-5-7-9-11-13-15-17-33-38-42-46-50-54-58-62-68(73)74-63-59-55-51-47-43-39-35-32-30-28-26-24-22-20-18-19-21-23-25-27-29-31-34-37-41-45-49-53-57-61-67(72)69-65(64-70)66(71)60-56-52-48-44-40-36-16-14-12-10-8-6-4-2/h11,13,17,33,56,60,65-66,70-71H,3-10,12,14-16,18-32,34-55,57-59,61-64H2,1-2H3,(H,69,72)/b13-11-,33-17-,60-56+/t65-,66+/m0/s1
InChIKey
NKZDGPMKCOVGRH-ARKMRHPDSA-N
Compound name
[32-[[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]amino]-32-oxodotriacontyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

1039.987 Da
Monoisotopic Mass

27.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1040.9943 355.5
[M+Na]+ 1062.9762 356.9
[M+NH4]+ 1058.0208 355.8
[M+K]+ 1078.9502 361.8
[M-H]- 1038.9797 336.6
[M+Na-2H]- 1060.9617 346.7
[M]+ 1039.9865 351.6
[M]- 1039.9875 351.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe