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]+ 311.294446 187.3
[M+Na]+ 333.276388 189.1
[M-H]- 309.279894 185.3
[M+NH4]+ 328.320993 202.3
[M+K]+ 349.250328 185.8
[M+H-H2O]+ 293.284430 180.4
[M+HCOO]- 355.285371 205.4
[M+CH3COO]- 369.301021 211.7
[M+Na-2H]- 331.261836 184.4
[M]+ 310.28662142 194.0
[M]- 310.28771858 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.