CID 15223585

Prasinoxanthin

Structural Information

Molecular Formula
C40H56O4
SMILES
CC1=C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)C[C@@]2(C(=C)C[C@H](CC2(C)C)O)O)/C)/C)(C)C)O
InChI
InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)25-38(36,7)8)15-11-12-16-29(2)19-14-20-31(4)37(43)27-40(44)33(6)24-35(42)26-39(40,9)10/h11-23,34-36,41-42,44H,6,24-27H2,1-5,7-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t34-,35+,36-,40-/m0/s1
InChIKey
WOJYJHBMWRNRJG-DTJZQRCSSA-N
Compound name
(3E,5E,7E,9E,11E,13E,15E,17E)-1-[(1R,4S)-1,4-dihydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

600.41785 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.42513 239.5
[M+Na]+ 623.40707 239.3
[M-H]- 599.41057 238.4
[M+NH4]+ 618.45167 246.7
[M+K]+ 639.38101 230.2
[M+H-H2O]+ 583.41511 236.5
[M+HCOO]- 645.41605 241.4
[M+CH3COO]- 659.43170 259.9
[M+Na-2H]- 621.39252 225.5
[M]+ 600.41730 234.5
[M]- 600.41840 234.5
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.