CID 16061261

Bacteriorubixanthinal

Structural Information

Molecular Formula
C41H56O3
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\CC(C)(C)OC)/C=O)/C)/C
InChI
InChI=1S/C41H56O3/c1-32(19-13-20-35(4)26-27-39-36(5)29-38(43)30-40(39,6)7)17-11-12-18-33(2)21-14-24-37(31-42)25-15-22-34(3)23-16-28-41(8,9)44-10/h11-27,31,38,43H,28-30H2,1-10H3/b12-11+,19-13+,21-14+,23-16+,25-15+,27-26+,32-17+,33-18+,34-22+,35-20+,37-24+/t38-/m1/s1
InChIKey
DFOYVSCLGRVGJK-VNWCQJOTSA-N
Compound name
(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2-[(1E,3E,5E)-8-methoxy-4,8-dimethylnona-1,3,5-trienyl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaenal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

596.423 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.43028 235.6
[M+Na]+ 619.41222 248.9
[M-H]- 595.41572 235.7
[M+NH4]+ 614.45682 245.8
[M+K]+ 635.38616 248.9
[M+H-H2O]+ 579.42026 236.2
[M+HCOO]- 641.42120 246.2
[M+CH3COO]- 655.43685 261.1
[M+Na-2H]- 617.39767 226.7
[M]+ 596.42245 234.9
[M]- 596.42355 234.9
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

patents stripe