CID 117231

Isoadhumulone

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

298
Patents

362.20932 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.216596 184.9
[M+Na]+ 385.198538 189.8
[M-H]- 361.202044 185.3
[M+NH4]+ 380.243143 200.3
[M+K]+ 401.172478 186.6
[M+H-H2O]+ 345.206580 181.5
[M+HCOO]- 407.207521 198.8
[M+CH3COO]- 421.223171 216.4
[M+Na-2H]- 383.183986 176.7
[M]+ 362.20877142 187.1
[M]- 362.20986858 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

literature stripe

Patent stripe

patents stripe