(4s)-4,16-dihydroxyretinoate (C20H28O4)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	333.206036	181.1
[M+Na]+	355.187978	185.0
[M-H]-	331.191484	179.5
[M+NH4]+	350.232583	195.2
[M+K]+	371.161918	179.6
[M+H-H2O]+	315.196020	176.7
[M+HCOO]-	377.196961	193.4
[M+CH3COO]-	391.212611	205.0
[M+Na-2H]-	353.173426	176.2
[M]+	332.19821142	178.2
[M]-	332.19930858	178.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.206036

181.1

[M+Na]+

355.187978

185.0

[M-H]-

331.191484

179.5

[M+NH4]+

350.232583

195.2

[M+K]+

371.161918

179.6

[M+H-H2O]+

315.196020

176.7

[M+HCOO]-

377.196961

193.4

[M+CH3COO]-

391.212611

205.0

[M+Na-2H]-

353.173426

176.2

[M]+

332.19821142

178.2

[M]-

332.19930858

178.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(4s)-4,16-dihydroxyretinoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe