CID 152958

16-heptadecenoic acid

Structural Information

Molecular Formula
C17H32O2
SMILES
C=CCCCCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2H,1,3-16H2,(H,18,19)
InChIKey
KMWWFKLFHOTNEH-UHFFFAOYSA-N
Compound name
heptadec-16-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

231
Patents

268.24023 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.24751 173.2
[M+Na]+ 291.22945 175.7
[M-H]- 267.23295 170.0
[M+NH4]+ 286.27405 189.0
[M+K]+ 307.20339 171.9
[M+H-H2O]+ 251.23749 166.9
[M+HCOO]- 313.23843 191.7
[M+CH3COO]- 327.25408 200.7
[M+Na-2H]- 289.21490 172.6
[M]+ 268.23968 177.6
[M]- 268.24078 177.6
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