CID 52922012

Behenyl palmitoleate

Structural Information

Molecular Formula
C38H74O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C38H74O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-40-38(39)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h14,16H,3-13,15,17-37H2,1-2H3/b16-14-
InChIKey
LKEQUAKZEFUZBG-PEZBUJJGSA-N
Compound name
docosyl (Z)-hexadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

562.5689 Da
Monoisotopic Mass

17.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.57618 258.8
[M+Na]+ 585.55812 264.4
[M-H]- 561.56162 239.1
[M+NH4]+ 580.60272 257.4
[M+K]+ 601.53206 266.0
[M+H-H2O]+ 545.56616 258.1
[M+HCOO]- 607.56710 266.0
[M+CH3COO]- 621.58275 262.9
[M+Na-2H]- 583.54357 242.1
[M]+ 562.56835 259.2
[M]- 562.56945 259.2
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