CID 91129

24149-26-6

Structural Information

Molecular Formula
C21H32O5
SMILES
CC(C)CC(=O)C1=C(C(C(C1=O)CC=C(C)C)(C(CC=C(C)C)O)O)O
InChI
InChI=1S/C21H32O5/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/h7-8,14-15,17,23,25-26H,9-11H2,1-6H3
InChIKey
LOONUJJGHHFUCE-UHFFFAOYSA-N
Compound name
3,4-dihydroxy-4-(1-hydroxy-4-methylpent-3-enyl)-2-(3-methylbutanoyl)-5-(3-methylbut-2-enyl)cyclopent-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

364.22498 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.232256 187.8
[M+Na]+ 387.214198 192.0
[M-H]- 363.217704 186.8
[M+NH4]+ 382.258803 202.5
[M+K]+ 403.188138 188.6
[M+H-H2O]+ 347.222240 184.5
[M+HCOO]- 409.223181 199.9
[M+CH3COO]- 423.238831 214.9
[M+Na-2H]- 385.199646 178.9
[M]+ 364.22443142 188.8
[M]- 364.22552858 188.8
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

patents stripe