CID 14427323

Dehydrocrepenynic acid

Structural Information

Molecular Formula
C18H28O2
SMILES
CCC/C=C\C#CC/C=C\CCCCCCCC(=O)O
InChI
InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,9-10H,2-3,8,11-17H2,1H3,(H,19,20)/b5-4-,10-9-
InChIKey
HJYQCZVMQAYTMN-ACHWKMRWSA-N
Compound name
(9Z,14Z)-octadeca-9,14-dien-12-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

82
Patents

276.20892 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.21620 169.0
[M+Na]+ 299.19814 174.9
[M-H]- 275.20164 166.1
[M+NH4]+ 294.24274 183.2
[M+K]+ 315.17208 169.3
[M+H-H2O]+ 259.20618 157.3
[M+HCOO]- 321.20712 182.7
[M+CH3COO]- 335.22277 204.8
[M+Na-2H]- 297.18359 168.2
[M]+ 276.20837 166.8
[M]- 276.20947 166.8
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