PubChemLite - B-micropteroxanthin (C27H40O2)

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/C27H40O2/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/h7-9,11-14,16-17,25,28-29H,10,15,18-20H2,1-6H3/b8-7+,13-9+,17-16+,21-11+,22-12+,23-14+

InChIKey

IXMBIKPYQQTHKK-GYVFJTMISA-N

Compound name

4-[(1E,3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11-hexaenyl]-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]+	397.31011	203.1
[M+Na]+	419.29205	205.2
[M-H]-	395.29555	201.7
[M+NH4]+	414.33665	215.5
[M+K]+	435.26599	197.1
[M+H-H2O]+	379.30009	197.8
[M+HCOO]-	441.30103	214.5
[M+CH3COO]-	455.31668	221.9
[M+Na-2H]-	417.27750	195.0
[M]+	396.30228	200.8
[M]-	396.30338	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.31011

203.1

[M+Na]+

419.29205

205.2

[M-H]-

395.29555

201.7

[M+NH4]+

414.33665

215.5

[M+K]+

435.26599

197.1

[M+H-H2O]+

379.30009

197.8

[M+HCOO]-

441.30103

214.5

[M+CH3COO]-

455.31668

221.9

[M+Na-2H]-

417.27750

195.0

[M]+

396.30228

200.8

[M]-

396.30338

200.8

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

B-micropteroxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe