CID 5312547

12z-heneicosenoic acid

Structural Information

Molecular Formula
C21H40O2
SMILES
CCCCCCCC/C=C\CCCCCCCCCCC(=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/h9-10H,2-8,11-20H2,1H3,(H,22,23)/b10-9-
InChIKey
VXCUECWODRDENC-KTKRTIGZSA-N
Compound name
(Z)-henicos-12-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

324.30283 Da
Monoisotopic Mass

8.1
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

literature stripe

Patent stripe

patents stripe