CID 131769827

4-hydroxy-all-trans-retinyl acetate

Structural Information

Molecular Formula
C22H32O3
SMILES
CC1=C(C(CCC1O)(C)C)/C=C/C(=C/C=C/C(=C/COC(=O)C)/C)/C
InChI
InChI=1S/C22H32O3/c1-16(8-7-9-17(2)13-15-25-19(4)23)10-11-20-18(3)21(24)12-14-22(20,5)6/h7-11,13,21,24H,12,14-15H2,1-6H3/b9-7+,11-10+,16-8+,17-13+
InChIKey
ULTPFVHSYYJYAE-BRMLSVPOSA-N
Compound name
[(2E,4E,6E,8E)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.23514 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.242416 184.9
[M+Na]+ 367.224358 189.2
[M-H]- 343.227864 185.9
[M+NH4]+ 362.268963 200.2
[M+K]+ 383.198298 184.3
[M+H-H2O]+ 327.232400 179.9
[M+HCOO]- 389.233341 199.6
[M+CH3COO]- 403.248991 212.9
[M+Na-2H]- 365.209806 180.0
[M]+ 344.23459142 185.0
[M]- 344.23568858 185.0
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.