PubChemLite - Schembl13209881 (C28H23N3O6S)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=CC=CC(=C1)CN2C3=C(C4=CC=CC=C4C=C3)C(=C2C(=O)NS(=O)(=O)C)C5=CC=CNC5=O

InChI

InChI=1S/C28H23N3O6S/c1-37-28(34)19-9-5-7-17(15-19)16-31-22-13-12-18-8-3-4-10-20(18)23(22)24(21-11-6-14-29-26(21)32)25(31)27(33)30-38(2,35)36/h3-15H,16H2,1-2H3,(H,29,32)(H,30,33)

InChIKey

BVAJZUMQRDZLNN-UHFFFAOYSA-N

Compound name

methyl 3-[[2-(methylsulfonylcarbamoyl)-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indol-3-yl]methyl]benzoate

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]+	530.13802	225.8
[M+Na]+	552.11996	233.8
[M-H]-	528.12346	234.4
[M+NH4]+	547.16456	231.2
[M+K]+	568.09390	227.9
[M+H-H2O]+	512.12800	216.3
[M+HCOO]-	574.12894	238.1
[M+CH3COO]-	588.14459	244.0
[M+Na-2H]-	550.10541	227.8
[M]+	529.13019	232.7
[M]-	529.13129	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.13802

225.8

[M+Na]+

552.11996

233.8

[M-H]-

528.12346

234.4

[M+NH4]+

547.16456

231.2

[M+K]+

568.09390

227.9

[M+H-H2O]+

512.12800

216.3

[M+HCOO]-

574.12894

238.1

[M+CH3COO]-

588.14459

244.0

[M+Na-2H]-

550.10541

227.8

[M]+

529.13019

232.7

[M]-

529.13129

232.7

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

Schembl13209881

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe