CID 16061300

Preprasinoxanthin

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@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C)(C)C)O
InChI
InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)24-37(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)27-40-38(8,9)25-34(42)26-39(40,10)44-40/h11-23,33-35,41-42H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,34-,35-,39+,40-/m0/s1
InChIKey
UDHCTKONQXLHKV-YRZLMHPLSA-N
Compound name
(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-1-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-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

0
References

0
Patents

600.41785 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.42513 234.9
[M+Na]+ 623.40707 237.1
[M-H]- 599.41057 237.3
[M+NH4]+ 618.45167 239.9
[M+K]+ 639.38101 231.8
[M+H-H2O]+ 583.41511 233.3
[M+HCOO]- 645.41605 235.9
[M+CH3COO]- 659.43170 260.7
[M+Na-2H]- 621.39252 226.4
[M]+ 600.41730 237.7
[M]- 600.41840 237.7
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.