CID 6435504

Pelretin

Structural Information

Molecular Formula
C23H28O2
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C2=CC=C(C=C2)C(=O)O)/C
InChI
InChI=1S/C23H28O2/c1-17(10-15-21-18(2)8-6-16-23(21,3)4)7-5-9-19-11-13-20(14-12-19)22(24)25/h5,7,9-15H,6,8,16H2,1-4H3,(H,24,25)/b9-5+,15-10+,17-7+
InChIKey
YRNAHKPMDMVFMV-GMICYETFSA-N
Compound name
4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

283
Patents

336.20892 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.216196 183.5
[M+Na]+ 359.198138 188.3
[M-H]- 335.201644 187.9
[M+NH4]+ 354.242743 198.6
[M+K]+ 375.172078 182.1
[M+H-H2O]+ 319.206180 176.6
[M+HCOO]- 381.207121 199.7
[M+CH3COO]- 395.222771 210.8
[M+Na-2H]- 357.183586 181.1
[M]+ 336.20837142 181.1
[M]- 336.20946858 181.1
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