PubChemLite - 7',8'-dihydro-8'-hydroxyreticulataxanthin (C33H46O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CC(C1)O)(C)C)/C=C/C(=C\C=C\C(=C/C=C/C=C(\C)/C=C\C=C(/C)\C(CC(=O)C)O)\C)/C

InChI

InChI=1S/C33H46O3/c1-24(13-9-10-14-25(2)17-12-18-27(4)32(36)22-29(6)34)15-11-16-26(3)19-20-31-28(5)21-30(35)23-33(31,7)8/h9-20,30,32,35-36H,21-23H2,1-8H3/b10-9+,15-11+,17-12-,20-19+,24-13-,25-14+,26-16-,27-18+

InChIKey

IMAVGDVEEYAALY-MGHOLWCTSA-N

Compound name

(5E,7Z,9E,11E,13Z,15E,17Z,19E)-4-hydroxy-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9,14,18-tetramethylicosa-5,7,9,11,13,15,17,19-octaen-2-one

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]+	491.35198	228.9
[M+Na]+	513.33392	233.2
[M+NH4]+	508.37852	223.3
[M+K]+	529.30786	224.3
[M-H]-	489.33742	219.5
[M+Na-2H]-	511.31937	225.5
[M]+	490.34415	227.7
[M]-	490.34525	227.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.35198

228.9

[M+Na]+

513.33392

233.2

[M+NH4]+

508.37852

223.3

[M+K]+

529.30786

224.3

[M-H]-

489.33742

219.5

[M+Na-2H]-

511.31937

225.5

[M]+

490.34415

227.7

[M]-

490.34525

227.7

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

7',8'-dihydro-8'-hydroxyreticulataxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe