CID 52922011

Heneicosanyl palmitoleate

Structural Information

Molecular Formula
C37H72O2
SMILES
CCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C37H72O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-39-37(38)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h14,16H,3-13,15,17-36H2,1-2H3/b16-14-
InChIKey
PXPRWWKODCVQJY-PEZBUJJGSA-N
Compound name
henicosyl (Z)-hexadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

548.5532 Da
Monoisotopic Mass

17.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.56048 255.4
[M+Na]+ 571.54242 261.2
[M-H]- 547.54592 236.0
[M+NH4]+ 566.58702 254.0
[M+K]+ 587.51636 262.3
[M+H-H2O]+ 531.55046 254.8
[M+HCOO]- 593.55140 262.9
[M+CH3COO]- 607.56705 260.1
[M+Na-2H]- 569.52787 239.0
[M]+ 548.55265 255.8
[M]- 548.55375 255.8
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

patents stripe