CID 196915

Cohumulone

Structural Information

Molecular Formula
C20H28O5
SMILES
CC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)O)O)CC=C(C)C)O
InChI
InChI=1S/C20H28O5/c1-11(2)7-8-14-17(22)15(16(21)13(5)6)19(24)20(25,18(14)23)10-9-12(3)4/h7,9,13,22-23,25H,8,10H2,1-6H3
InChIKey
DRSITEVYZGOOQG-UHFFFAOYSA-N
Compound name
3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

1544
Patents

348.19366 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.20094 179.4
[M+Na]+ 371.18288 185.3
[M-H]- 347.18638 178.9
[M+NH4]+ 366.22748 193.3
[M+K]+ 387.15682 181.9
[M+H-H2O]+ 331.19092 175.5
[M+HCOO]- 393.19186 192.2
[M+CH3COO]- 407.20751 212.7
[M+Na-2H]- 369.16833 173.4
[M]+ 348.19311 180.6
[M]- 348.19421 180.6
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