CID 21159003

7-hydroxy-10e-heptadecen-8-ynoic acid

Structural Information

Molecular Formula
C17H28O3
SMILES
CCCCCC/C=C/C#CC(CCCCCC(=O)O)O
InChI
InChI=1S/C17H28O3/c1-2-3-4-5-6-7-8-10-13-16(18)14-11-9-12-15-17(19)20/h7-8,16,18H,2-6,9,11-12,14-15H2,1H3,(H,19,20)/b8-7+
InChIKey
IHRRJGGTQOBZEY-BQYQJAHWSA-N
Compound name
(E)-7-hydroxyheptadec-10-en-8-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.20386 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.21114 170.2
[M+Na]+ 303.19308 175.3
[M-H]- 279.19658 166.1
[M+NH4]+ 298.23768 183.3
[M+K]+ 319.16702 170.8
[M+H-H2O]+ 263.20112 158.6
[M+HCOO]- 325.20206 181.9
[M+CH3COO]- 339.21771 203.6
[M+Na-2H]- 301.17853 168.1
[M]+ 280.20331 167.2
[M]- 280.20441 167.2
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

No patent data available for this compound.