CID 90832

22748-57-8

Structural Information

Molecular Formula
C21H34O5
SMILES
CC(C)CCC1C(=O)C(=C(C1(C(=O)CCC(C)C)O)O)C(=O)CC(C)C
InChI
InChI=1S/C21H34O5/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/h12-15,25-26H,7-11H2,1-6H3
InChIKey
JIZQRWKUYFNSDM-UHFFFAOYSA-N
Compound name
3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopent-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

563
Patents

366.24063 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.247906 188.0
[M+Na]+ 389.229848 192.1
[M-H]- 365.233354 188.2
[M+NH4]+ 384.274453 203.2
[M+K]+ 405.203788 190.0
[M+H-H2O]+ 349.237890 184.3
[M+HCOO]- 411.238831 201.4
[M+CH3COO]- 425.254481 219.2
[M+Na-2H]- 387.215296 179.6
[M]+ 366.24008142 191.7
[M]- 366.24117858 191.7
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