PubChemLite - Schembl6679537 (C29H30ClIN4O5S)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=CC3=C4C(=C2)C(=C(N4C=C(C3=O)C(=O)NCC5=CC=C(C=C5)Cl)CN6CCS(=O)(=O)CC6)I

InChI

InChI=1S/C29H30ClIN4O5S/c30-21-3-1-19(2-4-21)15-32-29(37)24-17-35-25(18-34-7-11-41(38,39)12-8-34)26(31)22-13-20(14-23(27(22)35)28(24)36)16-33-5-9-40-10-6-33/h1-4,13-14,17H,5-12,15-16,18H2,(H,32,37)

InChIKey

MNPCJXLMVCFUEN-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-iodo-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12),10-pentaene-10-carboxamide

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]+	709.07428	234.0
[M+Na]+	731.05622	234.1
[M-H]-	707.05972	235.8
[M+NH4]+	726.10082	233.5
[M+K]+	747.03016	234.3
[M+H-H2O]+	691.06426	219.4
[M+HCOO]-	753.06520	232.2
[M+CH3COO]-	767.08085	235.3
[M+Na-2H]-	729.04167	222.6
[M]+	708.06645	236.2
[M]-	708.06755	236.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

709.07428

234.0

[M+Na]+

731.05622

234.1

[M-H]-

707.05972

235.8

[M+NH4]+

726.10082

233.5

[M+K]+

747.03016

234.3

[M+H-H2O]+

691.06426

219.4

[M+HCOO]-

753.06520

232.2

[M+CH3COO]-

767.08085

235.3

[M+Na-2H]-

729.04167

222.6

[M]+

708.06645

236.2

[M]-

708.06755

236.2

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

Schembl6679537

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe