CID 124202351

(4s)-4,16-dihydroxyretinoate

Structural Information

Molecular Formula
C20H28O4
SMILES
CC1=C([C@@](CC[C@@H]1O)(C)CO)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C
InChI
InChI=1S/C20H28O4/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/h5-9,12,18,21-22H,10-11,13H2,1-4H3,(H,23,24)/b7-5+,9-8+,14-6+,15-12+/t18-,20+/m0/s1
InChIKey
DGCPGJKPROZYMN-RGKDZJHZSA-N
Compound name
(2E,4E,6E,8E)-9-[(3S,6S)-3-hydroxy-6-(hydroxymethyl)-2,6-dimethylcyclohexen-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

332.19876 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.20604 183.8
[M+Na]+ 355.18798 190.6
[M+NH4]+ 350.23258 188.4
[M+K]+ 371.16192 184.3
[M-H]- 331.19148 180.9
[M+Na-2H]- 353.17343 183.7
[M]+ 332.19821 183.4
[M]- 332.19931 183.4
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.