CID 13845942

Piperoic acid

Structural Information

Molecular Formula
C22H30O4
SMILES
CC(=CCC/C(=C\CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)O)O)/C)/C)C
InChI
InChI=1S/C22H30O4/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-18-13-19(22(25)26)14-20(23)21(18)24/h7,9,11,13-14,23-24H,5-6,8,10,12H2,1-4H3,(H,25,26)/b16-9-,17-11+
InChIKey
VWHKYMBCXCSQEZ-KKYJLSSQSA-N
Compound name
3,4-dihydroxy-5-[(2E,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

358.21442 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.22170 190.3
[M+Na]+ 381.20364 193.7
[M-H]- 357.20714 188.7
[M+NH4]+ 376.24824 201.2
[M+K]+ 397.17758 188.2
[M+H-H2O]+ 341.21168 183.9
[M+HCOO]- 403.21262 203.6
[M+CH3COO]- 417.22827 213.0
[M+Na-2H]- 379.18909 183.3
[M]+ 358.21387 190.6
[M]- 358.21497 190.6
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