CID 165357559

16-hydroxy-4-oxoretinoic acid

Structural Information

Molecular Formula
C20H26O4
SMILES
CC1=C(C(CCC1=O)(C)CO)C=CC(=CC=CC(=CC(=O)O)C)C
InChI
InChI=1S/C20H26O4/c1-14(6-5-7-15(2)12-19(23)24)8-9-17-16(3)18(22)10-11-20(17,4)13-21/h5-9,12,21H,10-11,13H2,1-4H3,(H,23,24)
InChIKey
UWNJDGDPQWPMBF-UHFFFAOYSA-N
Compound name
9-[6-(hydroxymethyl)-2,6-dimethyl-3-oxocyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.1831 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.190376 178.2
[M+Na]+ 353.172318 182.9
[M-H]- 329.175824 178.1
[M+NH4]+ 348.216923 193.0
[M+K]+ 369.146258 177.6
[M+H-H2O]+ 313.180360 173.6
[M+HCOO]- 375.181301 192.3
[M+CH3COO]- 389.196951 206.5
[M+Na-2H]- 351.157766 173.9
[M]+ 330.18255142 176.5
[M]- 330.18364858 176.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.