Trans-geranylgeranylbixin (C45H62O4)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC/C(=C\COC(=O)/C=C\C(=C/C=C/C(=C\C=C\C=C(/C)\C=C/C=C(/C)\C=C/C(=O)OC)/C)\C)/C)/C)/C)C

InChI

InChI=1S/C45H62O4/c1-36(2)18-13-21-39(5)24-14-25-40(6)26-17-29-43(9)34-35-49-45(47)33-31-42(8)28-16-23-38(4)20-12-11-19-37(3)22-15-27-41(7)30-32-44(46)48-10/h11-12,15-16,18-20,22-24,26-28,30-34H,13-14,17,21,25,29,35H2,1-10H3/b12-11+,22-15-,23-16+,32-30-,33-31-,37-19+,38-20-,39-24+,40-26+,41-27-,42-28-,43-34-

InChIKey

DFRROFUPJNRAIP-UGJJRUAASA-N

Compound name

1-O-methyl 20-O-[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (2Z,4Z,6Z,8E,10E,12Z,14E,16Z,18Z)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate

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]+	667.472076	256.5
[M+Na]+	689.454018	272.5
[M-H]-	665.457524	260.1
[M+NH4]+	684.498623	275.6
[M+K]+	705.427958	275.5
[M+H-H2O]+	649.462060	261.6
[M+HCOO]-	711.463001	251.3
[M+CH3COO]-	725.478651	274.3
[M+Na-2H]-	687.439466	249.1
[M]+	666.46425142	256.0
[M]-	666.46534858	256.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

667.472076

256.5

[M+Na]+

689.454018

272.5

[M-H]-

665.457524

260.1

[M+NH4]+

684.498623

275.6

[M+K]+

705.427958

275.5

[M+H-H2O]+

649.462060

261.6

[M+HCOO]-

711.463001

251.3

[M+CH3COO]-

725.478651

274.3

[M+Na-2H]-

687.439466

249.1

[M]+

666.46425142

256.0

[M]-

666.46534858

256.0

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

Trans-geranylgeranylbixin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe