CID 25015707

Kdt-500

Structural Information

Molecular Formula
C21H34O5
SMILES
CC(C)CC[C@@H]1C(=O)C(=C([C@]1(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/t15-,21+/m1/s1
InChIKey
JIZQRWKUYFNSDM-VFNWGFHPSA-N
Compound name
(4R,5S)-3,4-dihydroxy-2-(3-methylbutanoyl)-5-(3-methylbutyl)-4-(4-methylpentanoyl)cyclopent-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

325
Patents

366.24063 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.24791 188.0
[M+Na]+ 389.22985 192.1
[M-H]- 365.23335 188.2
[M+NH4]+ 384.27445 203.2
[M+K]+ 405.20379 190.0
[M+H-H2O]+ 349.23789 184.3
[M+HCOO]- 411.23883 201.4
[M+CH3COO]- 425.25448 219.2
[M+Na-2H]- 387.21530 179.6
[M]+ 366.24008 191.7
[M]- 366.24118 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