CID 93090

Isohumulone

Structural Information

Molecular Formula
C21H30O5
SMILES
CC(C)CC(=O)C1=C(C(C(C1=O)CC=C(C)C)(C(=O)CC=C(C)C)O)O
InChI
InChI=1S/C21H30O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h7-8,14-15,25-26H,9-11H2,1-6H3
InChIKey
QARXXMMQVDCYGZ-UHFFFAOYSA-N
Compound name
3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)-4-(4-methylpent-3-enoyl)cyclopent-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

21
References

1823
Patents

362.20932 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.21660 184.9
[M+Na]+ 385.19854 189.8
[M-H]- 361.20204 185.3
[M+NH4]+ 380.24314 200.3
[M+K]+ 401.17248 186.6
[M+H-H2O]+ 345.20658 181.5
[M+HCOO]- 407.20752 198.8
[M+CH3COO]- 421.22317 216.4
[M+Na-2H]- 383.18399 176.7
[M]+ 362.20877 187.1
[M]- 362.20987 187.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.