CID 16061260

Bacteriorubuxanthin

Structural Information

Molecular Formula
C41H58O2
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.44366 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.