CID 5312302

2-methyl-16-heptadecenoic acid

Structural Information

Molecular Formula
C18H34O2
SMILES
CC(CCCCCCCCCCCCCC=C)C(=O)O
InChI
InChI=1S/C18H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18(19)20/h3,17H,1,4-16H2,2H3,(H,19,20)
InChIKey
FPNOYKBGQRIKKZ-UHFFFAOYSA-N
Compound name
2-methylheptadec-16-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

282.2559 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.26318 178.3
[M+Na]+ 305.24512 180.3
[M-H]- 281.24862 175.1
[M+NH4]+ 300.28972 193.5
[M+K]+ 321.21906 176.6
[M+H-H2O]+ 265.25316 172.0
[M+HCOO]- 327.25410 195.5
[M+CH3COO]- 341.26975 204.4
[M+Na-2H]- 303.23057 175.9
[M]+ 282.25535 182.4
[M]- 282.25645 182.4
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

patents stripe