CID 52921861

7z-heneicosenoic acid

Structural Information

Molecular Formula
C21H40O2
SMILES
CCCCCCCCCCCCC/C=C\CCCCCC(=O)O
InChI
InChI=1S/C21H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h14-15H,2-13,16-20H2,1H3,(H,22,23)/b15-14-
InChIKey
OCABBSNESRDYKI-PFONDFGASA-N
Compound name
(Z)-henicos-7-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.30283 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.31011 191.2
[M+Na]+ 347.29205 192.1
[M-H]- 323.29555 187.3
[M+NH4]+ 342.33665 204.8
[M+K]+ 363.26599 187.2
[M+H-H2O]+ 307.30009 184.2
[M+HCOO]- 369.30103 208.4
[M+CH3COO]- 383.31668 211.9
[M+Na-2H]- 345.27750 188.5
[M]+ 324.30228 197.0
[M]- 324.30338 197.0
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

No patent data available for this compound.