CID 91819803

2-hydroxycanthaxanthin

Structural Information

Molecular Formula
C40H52O3
SMILES
CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)C[C@@H](C2(C)C)O)C)/C)/C
InChI
InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)37(42)27-38(43)40(35,9)10/h11-24,38,43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t38-/m0/s1
InChIKey
PTEUYSBQIGCBQB-RWADNKMLSA-N
Compound name
(5S)-5-hydroxy-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

580.39166 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.39894 247.5
[M+Na]+ 603.38088 254.1
[M+NH4]+ 598.42548 242.4
[M+K]+ 619.35482 242.3
[M-H]- 579.38438 246.3
[M+Na-2H]- 601.36633 247.1
[M]+ 580.39111 247.7
[M]- 580.39221 247.7
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.