PubChemLite - 7,8-dehydro-beta-micropteroxanthin (C27H38O2)

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)/CCCO)/C)/C

InChI

InChI=1S/C27H38O2/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-26-24(4)19-25(29)20-27(26,5)6/h7-9,11-14,25,28-29H,10,15,18-20H2,1-6H3/b8-7+,13-9+,21-11+,22-12+,23-14+

InChIKey

WBZDTPSENKZGHB-CVQMZNOGSA-N

Compound name

4-[(3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-3,5,7,9,11-pentaen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-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]+	395.29445	197.8
[M+Na]+	417.27639	205.3
[M+NH4]+	412.32099	199.5
[M+K]+	433.25033	193.7
[M-H]-	393.27989	188.6
[M+Na-2H]-	415.26184	195.3
[M]+	394.28662	195.2
[M]-	394.28772	195.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.29445

197.8

[M+Na]+

417.27639

205.3

[M+NH4]+

412.32099

199.5

[M+K]+

433.25033

193.7

[M-H]-

393.27989

188.6

[M+Na-2H]-

415.26184

195.3

[M]+

394.28662

195.2

[M]-

394.28772

195.2

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

7,8-dehydro-beta-micropteroxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe