CID 13873062

Chembl470264

Structural Information

Molecular Formula
C22H34O3
SMILES
CCCC/C=C\CCCCCCCCCC1=C(C(=CC=C1)O)C(=O)O
InChI
InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h5-6,15,17-18,23H,2-4,7-14,16H2,1H3,(H,24,25)/b6-5-
InChIKey
UEOBFNCQTNUCCY-WAYWQWQTSA-N
Compound name
2-hydroxy-6-[(Z)-pentadec-10-enyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

346.2508 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.25808 190.6
[M+Na]+ 369.24002 193.7
[M-H]- 345.24352 189.7
[M+NH4]+ 364.28462 202.8
[M+K]+ 385.21396 187.7
[M+H-H2O]+ 329.24806 183.1
[M+HCOO]- 391.24900 207.8
[M+CH3COO]- 405.26465 212.1
[M+Na-2H]- 367.22547 188.3
[M]+ 346.25025 194.4
[M]- 346.25135 194.4
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.