CID 177546074

Paclobutrazol-hydroxy-glucuronide

Structural Information

Molecular Formula
C21H29ClN3O8
SMILES
CC(C)(C)C(C(CC1=CC=C(C(=O)C1)Cl)N2C=[N+](C=N2)C3C(C(C(C(O3)C(=O)O)O)O)O)O
InChI
InChI=1S/C21H28ClN3O8/c1-21(2,3)18(30)12(6-10-4-5-11(22)13(26)7-10)25-9-24(8-23-25)19-16(29)14(27)15(28)17(33-19)20(31)32/h4-5,8-9,12,14-19,27-30H,6-7H2,1-3H3/p+1
InChIKey
BXYBTTSZUJCYLM-UHFFFAOYSA-O
Compound name
6-[1-[1-(4-chloro-5-oxocyclohexa-1,3-dien-1-yl)-3-hydroxy-4,4-dimethylpentan-2-yl]-1,2,4-triazol-4-ium-4-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

486.1643 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.17158 208.8
[M+Na]+ 509.15352 211.8
[M-H]- 485.15702 209.7
[M+NH4]+ 504.19812 209.7
[M+K]+ 525.12746 203.9
[M+H-H2O]+ 469.16156 204.5
[M+HCOO]- 531.16250 207.3
[M+CH3COO]- 545.17815 221.1
[M+Na-2H]- 507.13897 205.5
[M]+ 486.16375 207.3
[M]- 486.16485 207.3
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

No patent data available for this compound.