CID 131752156

Prenigroxanthin

Structural Information

Molecular Formula
C40H56O3
SMILES
CC1=C(C(CC(C1)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)CC(CC2(C)C)O)O)/C)/C
InChI
InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-37-33(5)25-35(41)27-38(37,7)8)15-11-12-16-30(2)18-14-20-32(4)23-24-40(43)34(6)26-36(42)28-39(40,9)10/h11-24,35-36,41-43H,6,25-28H2,1-5,7-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+
InChIKey
DARXCJZXRPHHRN-IMJKPWSQSA-N
Compound name
1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2-dimethyl-6-methylidenecyclohexane-1,4-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

584.423 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.43028 248.2
[M+Na]+ 607.41222 252.4
[M+NH4]+ 602.45682 240.0
[M+K]+ 623.38616 239.8
[M-H]- 583.41572 245.9
[M+Na-2H]- 605.39767 247.8
[M]+ 584.42245 247.8
[M]- 584.42355 247.8
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.