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]+ 345.24242 184.9
[M+Na]+ 367.22436 189.2
[M-H]- 343.22786 185.9
[M+NH4]+ 362.26896 200.2
[M+K]+ 383.19830 184.3
[M+H-H2O]+ 327.23240 179.9
[M+HCOO]- 389.23334 199.6
[M+CH3COO]- 403.24899 212.9
[M+Na-2H]- 365.20981 180.0
[M]+ 344.23459 185.0
[M]- 344.23569 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.