CID 5312813

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

Structural Information

Molecular Formula
C17H30O3
SMILES
CCCCCCCCC#CC(CCCCCC(=O)O)O
InChI
InChI=1S/C17H30O3/c1-2-3-4-5-6-7-8-10-13-16(18)14-11-9-12-15-17(19)20/h16,18H,2-9,11-12,14-15H2,1H3,(H,19,20)
InChIKey
TWMRPCHSQJOLLE-UHFFFAOYSA-N
Compound name
7-hydroxyheptadec-8-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.21948 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.22676 170.1
[M+Na]+ 305.20870 174.9
[M-H]- 281.21220 165.9
[M+NH4]+ 300.25330 183.2
[M+K]+ 321.18264 170.9
[M+H-H2O]+ 265.21674 158.4
[M+HCOO]- 327.21768 181.6
[M+CH3COO]- 341.23333 204.9
[M+Na-2H]- 303.19415 168.1
[M]+ 282.21893 167.8
[M]- 282.22003 167.8
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

No patent data available for this compound.