CID 169502126

Morclofone-glucuronide

Structural Information

Molecular Formula
C27H33ClNO11
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.1742 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.18148 229.8
[M+Na]+ 605.16342 241.2
[M+NH4]+ 600.20802 233.5
[M+K]+ 621.13736 238.0
[M-H]- 581.16692 235.8
[M+Na-2H]- 603.14887 232.8
[M]+ 582.17365 233.4
[M]- 582.17475 233.4
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

No patent data available for this compound.