CID 129866799

Isobutyl (11z)-11-hexadecenoate

Structural Information

Molecular Formula
C20H38O2
SMILES
CCCC/C=C\CCCCCCCCCC(=O)OCC(C)C
InChI
InChI=1S/C20H38O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(21)22-18-19(2)3/h7-8,19H,4-6,9-18H2,1-3H3/b8-7-
InChIKey
QSENXMLKHBWFSA-FPLPWBNLSA-N
Compound name
2-methylpropyl (Z)-hexadec-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.28717 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.29445 187.3
[M+Na]+ 333.27639 189.1
[M-H]- 309.27989 185.3
[M+NH4]+ 328.32099 202.3
[M+K]+ 349.25033 185.8
[M+H-H2O]+ 293.28443 180.4
[M+HCOO]- 355.28537 205.4
[M+CH3COO]- 369.30102 211.7
[M+Na-2H]- 331.26184 184.4
[M]+ 310.28662 194.0
[M]- 310.28772 194.0
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

No patent data available for this compound.