PubChemLite - 140941-86-2 (C29H37N5O6S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)N)C(=O)OC)C2=CC=CC=C2S(=O)CCCCN3CCN(CC3)C4=CC=CC=C4OC)[N+](=O)[O-]

InChI

InChI=1S/C29H37N5O6S/c1-20-27(34(36)37)25(26(28(30)31-20)29(35)40-3)21-10-4-7-13-24(21)41(38)19-9-8-14-32-15-17-33(18-16-32)22-11-5-6-12-23(22)39-2/h4-7,10-13,25,31H,8-9,14-19,30H2,1-3H3

InChIKey

JQTJGLURUUNKCA-UHFFFAOYSA-N

Compound name

methyl 2-amino-4-[2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylsulfinyl]phenyl]-6-methyl-5-nitro-1,4-dihydropyridine-3-carboxylate

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]+	584.25374	235.9
[M+Na]+	606.23568	234.7
[M-H]-	582.23918	241.0
[M+NH4]+	601.28028	232.1
[M+K]+	622.20962	224.4
[M+H-H2O]+	566.24372	227.2
[M+HCOO]-	628.24466	241.6
[M+CH3COO]-	642.26031	251.0
[M+Na-2H]-	604.22113	232.8
[M]+	583.24591	232.6
[M]-	583.24701	232.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.25374

235.9

[M+Na]+

606.23568

234.7

[M-H]-

582.23918

241.0

[M+NH4]+

601.28028

232.1

[M+K]+

622.20962

224.4

[M+H-H2O]+

566.24372

227.2

[M+HCOO]-

628.24466

241.6

[M+CH3COO]-

642.26031

251.0

[M+Na-2H]-

604.22113

232.8

[M]+

583.24591

232.6

[M]-

583.24701

232.6

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

140941-86-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe