PubChemLite - Bacteriorubuxanthin (C41H58O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/CC(C)(C)OC)/C)/C

InChI

InChI=1S/C41H58O2/c1-32(20-14-22-34(3)23-15-24-35(4)26-17-29-41(9,10)43-11)18-12-13-19-33(2)21-16-25-36(5)27-28-39-37(6)30-38(42)31-40(39,7)8/h12-28,38,42H,29-31H2,1-11H3/b13-12+,20-14+,21-16+,23-15+,26-17+,28-27+,32-18+,33-19+,34-22+,35-24+,36-25+/t38-/m1/s1

InChIKey

GAAUKUIZPJJYDM-GWHBIDJVSA-N

Compound name

(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-methoxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-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]+	583.45094	235.3
[M+Na]+	605.43288	248.6
[M-H]-	581.43638	234.0
[M+NH4]+	600.47748	244.4
[M+K]+	621.40682	249.0
[M+H-H2O]+	565.44092	241.2
[M+HCOO]-	627.44186	245.2
[M+CH3COO]-	641.45751	259.9
[M+Na-2H]-	603.41833	226.3
[M]+	582.44311	234.6
[M]-	582.44421	234.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.45094

235.3

[M+Na]+

605.43288

248.6

[M-H]-

581.43638

234.0

[M+NH4]+

600.47748

244.4

[M+K]+

621.40682

249.0

[M+H-H2O]+

565.44092

241.2

[M+HCOO]-

627.44186

245.2

[M+CH3COO]-

641.45751

259.9

[M+Na-2H]-

603.41833

226.3

[M]+

582.44311

234.6

[M]-

582.44421

234.6

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

Bacteriorubuxanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe