PubChemLite - 8'-apo-beta-carotenol (C30H42O)

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)/CO)/C)/C

InChI

InChI=1S/C30H42O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,31H,12,19,22-23H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+

InChIKey

YKSARTKNUYWHKA-DOKBYWHISA-N

Compound name

(2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-1-ol

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]+	419.33086	209.4
[M+Na]+	441.31280	210.4
[M-H]-	417.31630	208.8
[M+NH4]+	436.35740	221.4
[M+K]+	457.28674	201.1
[M+H-H2O]+	401.32084	203.7
[M+HCOO]-	463.32178	220.6
[M+CH3COO]-	477.33743	227.9
[M+Na-2H]-	439.29825	199.9
[M]+	418.32303	206.1
[M]-	418.32413	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.33086

209.4

[M+Na]+

441.31280

210.4

[M-H]-

417.31630

208.8

[M+NH4]+

436.35740

221.4

[M+K]+

457.28674

201.1

[M+H-H2O]+

401.32084

203.7

[M+HCOO]-

463.32178

220.6

[M+CH3COO]-

477.33743

227.9

[M+Na-2H]-

439.29825

199.9

[M]+

418.32303

206.1

[M]-

418.32413

206.1

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

8'-apo-beta-carotenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe