PubChemLite - 7',8'-dihydro-8'-hydroxycitraniaxanthin (C33H44O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=C\C=C\C(=C\C=C\C=C(\C)/C=C/C=C(\C)/C2(C(O2)C(=O)C)O)\C)/C

InChI

InChI=1S/C33H44O3/c1-24(16-11-17-26(3)21-22-30-27(4)19-13-23-32(30,7)8)14-9-10-15-25(2)18-12-20-28(5)33(35)31(36-33)29(6)34/h9-12,14-18,20-22,31,35H,13,19,23H2,1-8H3/b10-9+,16-11+,18-12+,22-21+,24-14+,25-15-,26-17-,28-20+

InChIKey

YDOUJCMZGQTKDH-WDNAESAISA-N

Compound name

1-[3-hydroxy-3-[(2E,4E,6Z,8E,10E,12E,14Z,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]oxiran-2-yl]ethanone

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]+	489.33632	214.6
[M+Na]+	511.31826	217.7
[M-H]-	487.32176	218.9
[M+NH4]+	506.36286	219.9
[M+K]+	527.29220	211.0
[M+H-H2O]+	471.32630	210.3
[M+HCOO]-	533.32724	223.5
[M+CH3COO]-	547.34289	241.2
[M+Na-2H]-	509.30371	206.2
[M]+	488.32849	217.3
[M]-	488.32959	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.33632

214.6

[M+Na]+

511.31826

217.7

[M-H]-

487.32176

218.9

[M+NH4]+

506.36286

219.9

[M+K]+

527.29220

211.0

[M+H-H2O]+

471.32630

210.3

[M+HCOO]-

533.32724

223.5

[M+CH3COO]-

547.34289

241.2

[M+Na-2H]-

509.30371

206.2

[M]+

488.32849

217.3

[M]-

488.32959

217.3

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'-hydroxycitraniaxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe