CID 16729225

2-hydroxy-3-[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid

Structural Information

Molecular Formula
C22H30O3
SMILES
CC(=CCC/C(=C/CC/C(=C/CC1=C(C(=CC=C1)C(=O)O)O)/C)/C)C
InChI
InChI=1S/C22H30O3/c1-16(2)8-5-9-17(3)10-6-11-18(4)14-15-19-12-7-13-20(21(19)23)22(24)25/h7-8,10,12-14,23H,5-6,9,11,15H2,1-4H3,(H,24,25)/b17-10+,18-14+
InChIKey
UAAAIKCHYZSYEI-WGUKNHOESA-N
Compound name
2-hydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

342.21948 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.22676 187.8
[M+Na]+ 365.20870 190.9
[M-H]- 341.21220 187.4
[M+NH4]+ 360.25330 199.9
[M+K]+ 381.18264 185.5
[M+H-H2O]+ 325.21674 181.2
[M+HCOO]- 387.21768 202.5
[M+CH3COO]- 401.23333 211.9
[M+Na-2H]- 363.19415 181.9
[M]+ 342.21893 188.2
[M]- 342.22003 188.2
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.