CID 90833

22748-58-9

Structural Information

Molecular Formula
C21H36O5
SMILES
CC(C)CCC1C(=O)C(=C(C1(C(CCC(C)C)O)O)O)C(=O)CC(C)C
InChI
InChI=1S/C21H36O5/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/h12-15,17,23,25-26H,7-11H2,1-6H3
InChIKey
FUTYYOXQMQKWGM-UHFFFAOYSA-N
Compound name
3,4-dihydroxy-4-(1-hydroxy-4-methylpentyl)-2-(3-methylbutanoyl)-5-(3-methylbutyl)cyclopent-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

368.2563 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.263576 190.7
[M+Na]+ 391.245518 194.0
[M-H]- 367.249024 189.4
[M+NH4]+ 386.290123 205.1
[M+K]+ 407.219458 191.9
[M+H-H2O]+ 351.253560 187.1
[M+HCOO]- 413.254501 202.3
[M+CH3COO]- 427.270151 217.7
[M+Na-2H]- 389.230966 181.6
[M]+ 368.25575142 193.2
[M]- 368.25684858 193.2
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