Morclofone-glucuronide (C27H33ClNO11)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OCC[N+]2(CCOCC2)C3C(C(C(C(O3)C(=O)O)O)O)O)OC)C(=O)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C27H32ClNO11/c1-36-18-13-16(20(30)15-3-5-17(28)6-4-15)14-19(37-2)24(18)39-12-9-29(7-10-38-11-8-29)26-23(33)21(31)22(32)25(40-26)27(34)35/h3-6,13-14,21-23,25-26,31-33H,7-12H2,1-2H3/p+1

InChIKey

SIRSNSAXEJZCJT-UHFFFAOYSA-O

Compound name

6-[4-[2-[4-(4-chlorobenzoyl)-2,6-dimethoxyphenoxy]ethyl]morpholin-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]+	583.181476	231.4
[M+Na]+	605.163418	232.6
[M-H]-	581.166924	238.1
[M+NH4]+	600.208023	229.6
[M+K]+	621.137358	227.8
[M+H-H2O]+	565.171460	224.0
[M+HCOO]-	627.172401	231.1
[M+CH3COO]-	641.188051	240.5
[M+Na-2H]-	603.148866	229.6
[M]+	582.17365142	233.5
[M]-	582.17474858	233.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.181476

231.4

[M+Na]+

605.163418

232.6

[M-H]-

581.166924

238.1

[M+NH4]+

600.208023

229.6

[M+K]+

621.137358

227.8

[M+H-H2O]+

565.171460

224.0

[M+HCOO]-

627.172401

231.1

[M+CH3COO]-

641.188051

240.5

[M+Na-2H]-

603.148866

229.6

[M]+

582.17365142

233.5

[M]-

582.17474858

233.5

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

Morclofone-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe