PubChemLite - Lercanidipine metabolite m4 (glucuronide conjugate) (C26H30N2O13)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C(=N1)C)C(=O)OC(C)(C)COC2C(C(C(C(O2)C(=O)O)O)O)O)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C26H30N2O13/c1-11-15(23(34)38-5)17(13-7-6-8-14(9-13)28(36)37)16(12(2)27-11)24(35)41-26(3,4)10-39-25-20(31)18(29)19(30)21(40-25)22(32)33/h6-9,18-21,25,29-31H,10H2,1-5H3,(H,32,33)

InChIKey

UAMIKPXHDPLEEU-UHFFFAOYSA-N

Compound name

3,4,5-trihydroxy-6-[2-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carbonyl]oxy-2-methylpropoxy]oxane-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]+	579.18208	225.4
[M+Na]+	601.16402	225.6
[M-H]-	577.16752	229.3
[M+NH4]+	596.20862	213.8
[M+K]+	617.13796	224.2
[M+H-H2O]+	561.17206	219.9
[M+HCOO]-	623.17300	227.6
[M+CH3COO]-	637.18865	246.0
[M+Na-2H]-	599.14947	252.1
[M]+	578.17425	228.4
[M]-	578.17535	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.18208

225.4

[M+Na]+

601.16402

225.6

[M-H]-

577.16752

229.3

[M+NH4]+

596.20862

213.8

[M+K]+

617.13796

224.2

[M+H-H2O]+

561.17206

219.9

[M+HCOO]-

623.17300

227.6

[M+CH3COO]-

637.18865

246.0

[M+Na-2H]-

599.14947

252.1

[M]+

578.17425

228.4

[M]-

578.17535

228.4

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

Lercanidipine metabolite m4 (glucuronide conjugate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe