CID 5312621

Pyrulic acid

Structural Information

Molecular Formula
C17H28O2
SMILES
CCCCCC/C=C/C#CCCCCCCC(=O)O
InChI
InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h7-8H,2-6,11-16H2,1H3,(H,18,19)/b8-7+
InChIKey
LRDHPEKBQXDTLO-BQYQJAHWSA-N
Compound name
(E)-heptadec-10-en-8-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

386
Patents

264.20892 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.21620 165.2
[M+Na]+ 287.19814 171.0
[M-H]- 263.20164 162.4
[M+NH4]+ 282.24274 179.8
[M+K]+ 303.17208 166.3
[M+H-H2O]+ 247.20618 153.6
[M+HCOO]- 309.20712 179.0
[M+CH3COO]- 323.22277 203.4
[M+Na-2H]- 285.18359 164.9
[M]+ 264.20837 163.3
[M]- 264.20947 163.3
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