CID 5369024

Palmitoleyl stearate

Structural Information

Molecular Formula
C34H66O2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C34H66O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34(35)36-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h14,16H,3-13,15,17-33H2,1-2H3/b16-14-
InChIKey
AOOXDRHELVPZRQ-PEZBUJJGSA-N
Compound name
[(Z)-hexadec-9-enyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

506.5063 Da
Monoisotopic Mass

15.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.51358 244.9
[M+Na]+ 529.49552 251.2
[M-H]- 505.49902 226.7
[M+NH4]+ 524.54012 243.6
[M+K]+ 545.46946 251.1
[M+H-H2O]+ 489.50356 244.7
[M+HCOO]- 551.50450 253.6
[M+CH3COO]- 565.52015 251.7
[M+Na-2H]- 527.48097 229.9
[M]+ 506.50575 245.6
[M]- 506.50685 245.6
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