PubChemLite - Schembl13209907 (C27H21N3O6S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC(=O)C1=C(C2=C(N1CC3=CC(=CC=C3)C(=O)O)C=CC4=CC=CC=C42)C5=CC=CNC5=O

InChI

InChI=1S/C27H21N3O6S/c1-37(35,36)29-26(32)24-23(20-10-5-13-28-25(20)31)22-19-9-3-2-7-17(19)11-12-21(22)30(24)15-16-6-4-8-18(14-16)27(33)34/h2-14H,15H2,1H3,(H,28,31)(H,29,32)(H,33,34)

InChIKey

SWDXUZITZGHCCN-UHFFFAOYSA-N

Compound name

3-[[2-(methylsulfonylcarbamoyl)-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indol-3-yl]methyl]benzoic 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]+	516.12238	220.3
[M+Na]+	538.10432	228.2
[M-H]-	514.10782	227.7
[M+NH4]+	533.14892	225.6
[M+K]+	554.07826	221.9
[M+H-H2O]+	498.11236	211.4
[M+HCOO]-	560.11330	231.5
[M+CH3COO]-	574.12895	227.2
[M+Na-2H]-	536.08977	222.7
[M]+	515.11455	225.4
[M]-	515.11565	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.12238

220.3

[M+Na]+

538.10432

228.2

[M-H]-

514.10782

227.7

[M+NH4]+

533.14892

225.6

[M+K]+

554.07826

221.9

[M+H-H2O]+

498.11236

211.4

[M+HCOO]-

560.11330

231.5

[M+CH3COO]-

574.12895

227.2

[M+Na-2H]-

536.08977

222.7

[M]+

515.11455

225.4

[M]-

515.11565

225.4

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

Schembl13209907

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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