CID 479653

Hexahydrocolupulone

Structural Information

Molecular Formula
C25H40O4
SMILES
CC(C)C(=O)C1C(C(C(=O)C(C1O)(CC=C(C)C)CC=C(C)C)CC=C(C)C)O
InChI
InChI=1S/C25H40O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18-20,22,24,27,29H,10,13-14H2,1-8H3
InChIKey
KLKPZNHWMGMOPX-UHFFFAOYSA-N
Compound name
3,5-dihydroxy-2,2,6-tris(3-methylbut-2-enyl)-4-(2-methylpropanoyl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

404.29266 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.29994 197.0
[M+Na]+ 427.28188 199.7
[M-H]- 403.28538 196.3
[M+NH4]+ 422.32648 209.2
[M+K]+ 443.25582 195.6
[M+H-H2O]+ 387.28992 193.2
[M+HCOO]- 449.29086 205.8
[M+CH3COO]- 463.30651 227.8
[M+Na-2H]- 425.26733 186.3
[M]+ 404.29211 196.2
[M]- 404.29321 196.2
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