CID 6443996

11-methyloctadeca-12-enoic acid

Structural Information

Molecular Formula
C19H36O2
SMILES
CCCCC/C=C/C(C)CCCCCCCCCC(=O)O
InChI
InChI=1S/C19H36O2/c1-3-4-5-9-12-15-18(2)16-13-10-7-6-8-11-14-17-19(20)21/h12,15,18H,3-11,13-14,16-17H2,1-2H3,(H,20,21)/b15-12+
InChIKey
ATAFFFIQYLMZPZ-NTCAYCPXSA-N
Compound name
(E)-11-methyloctadec-12-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

17
Patents

296.27155 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.27883 183.1
[M+Na]+ 319.26077 184.7
[M-H]- 295.26427 179.7
[M+NH4]+ 314.30537 197.8
[M+K]+ 335.23471 180.8
[M+H-H2O]+ 279.26881 176.5
[M+HCOO]- 341.26975 199.9
[M+CH3COO]- 355.28540 206.7
[M+Na-2H]- 317.24622 180.1
[M]+ 296.27100 187.5
[M]- 296.27210 187.5
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