Paclobutrazol-hydroxy-glucuronide (C21H29ClN3O8)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	487.171576	208.8
[M+Na]+	509.153518	211.8
[M-H]-	485.157024	209.7
[M+NH4]+	504.198123	209.7
[M+K]+	525.127458	203.9
[M+H-H2O]+	469.161560	204.5
[M+HCOO]-	531.162501	207.3
[M+CH3COO]-	545.178151	221.1
[M+Na-2H]-	507.138966	205.5
[M]+	486.16375142	207.3
[M]-	486.16484858	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.171576

208.8

[M+Na]+

509.153518

211.8

[M-H]-

485.157024

209.7

[M+NH4]+

504.198123

209.7

[M+K]+

525.127458

203.9

[M+H-H2O]+

469.161560

204.5

[M+HCOO]-

531.162501

207.3

[M+CH3COO]-

545.178151

221.1

[M+Na-2H]-

507.138966

205.5

[M]+

486.16375142

207.3

[M]-

486.16484858

207.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Paclobutrazol-hydroxy-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe