PubChemLite - Nsc692350 (C29H28N2O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2C(C(C3=CC=CC=C32)CC(=O)OC)C4=C(C5=CC=CC=C5N4)CC(=O)OC

InChI

InChI=1S/C29H28N2O6S/c1-18-12-14-19(15-13-18)38(34,35)31-25-11-7-5-9-21(25)23(17-27(33)37-3)29(31)28-22(16-26(32)36-2)20-8-4-6-10-24(20)30-28/h4-15,23,29-30H,16-17H2,1-3H3

InChIKey

MDIKALLRRUYWKL-UHFFFAOYSA-N

Compound name

methyl 2-[2-[3-(2-methoxy-2-oxoethyl)-1H-indol-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]acetate

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]+	533.17408	230.1
[M+Na]+	555.15602	237.5
[M-H]-	531.15952	239.0
[M+NH4]+	550.20062	238.1
[M+K]+	571.12996	232.6
[M+H-H2O]+	515.16406	222.7
[M+HCOO]-	577.16500	240.8
[M+CH3COO]-	591.18065	241.9
[M+Na-2H]-	553.14147	226.8
[M]+	532.16625	238.7
[M]-	532.16735	238.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.17408

230.1

[M+Na]+

555.15602

237.5

[M-H]-

531.15952

239.0

[M+NH4]+

550.20062

238.1

[M+K]+

571.12996

232.6

[M+H-H2O]+

515.16406

222.7

[M+HCOO]-

577.16500

240.8

[M+CH3COO]-

591.18065

241.9

[M+Na-2H]-

553.14147

226.8

[M]+

532.16625

238.7

[M]-

532.16735

238.7

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

Nsc692350

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe