CID 6080476

4-hydroxyretinol

Structural Information

Molecular Formula
C20H30O2
SMILES
CC1=C(C(CCC1O)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C
InChI
InChI=1S/C20H30O2/c1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5/h6-10,12,19,21-22H,11,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-12+
InChIKey
IOELQUUUYMBPSA-RMWYGNQTSA-N
Compound name
3-[(1E,3E,5E,7E)-9-hydroxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

32
Patents

302.22458 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.231856 176.0
[M+Na]+ 325.213798 180.6
[M-H]- 301.217304 175.9
[M+NH4]+ 320.258403 192.4
[M+K]+ 341.187738 174.7
[M+H-H2O]+ 285.221840 171.4
[M+HCOO]- 347.222781 190.3
[M+CH3COO]- 361.238431 202.9
[M+Na-2H]- 323.199246 172.5
[M]+ 302.22403142 173.3
[M]- 302.22512858 173.3
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