CID 193681

Adhumulone

Structural Information

Molecular Formula
C21H30O5
SMILES
CCC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)O)O)CC=C(C)C)O
InChI
InChI=1S/C21H30O5/c1-7-14(6)17(22)16-18(23)15(9-8-12(2)3)19(24)21(26,20(16)25)11-10-13(4)5/h8,10,14,23-24,26H,7,9,11H2,1-6H3
InChIKey
LDXMPKMQIKGJFN-UHFFFAOYSA-N
Compound name
3,5,6-trihydroxy-2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

1075
Patents

362.20932 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.21660 183.9
[M+Na]+ 385.19854 189.4
[M-H]- 361.20204 183.2
[M+NH4]+ 380.24314 197.2
[M+K]+ 401.17248 185.8
[M+H-H2O]+ 345.20658 179.9
[M+HCOO]- 407.20752 196.4
[M+CH3COO]- 421.22317 215.6
[M+Na-2H]- 383.18399 177.4
[M]+ 362.20877 185.4
[M]- 362.20987 185.4
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