PubChemLite - Nsc686559 (C26H22ClN5O4)

Structural Information

Molecular Formula

SMILES

C1C(C2=C(N1C(=O)C3=CC4=C(N3)C=C(C=C4)C(=O)NCCC5=CC=CC=N5)C=C(C=C2)[N+](=O)[O-])CCl

InChI

InChI=1S/C26H22ClN5O4/c27-14-18-15-31(24-13-20(32(35)36)6-7-21(18)24)26(34)23-11-16-4-5-17(12-22(16)30-23)25(33)29-10-8-19-3-1-2-9-28-19/h1-7,9,11-13,18,30H,8,10,14-15H2,(H,29,33)

InChIKey

JGJLIPNDTBGANN-UHFFFAOYSA-N

Compound name

2-[3-(chloromethyl)-6-nitro-2,3-dihydroindole-1-carbonyl]-N-(2-pyridin-2-ylethyl)-1H-indole-6-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]+	504.14330	216.9
[M+Na]+	526.12524	221.0
[M-H]-	502.12874	223.7
[M+NH4]+	521.16984	222.9
[M+K]+	542.09918	209.8
[M+H-H2O]+	486.13328	210.7
[M+HCOO]-	548.13422	229.4
[M+CH3COO]-	562.14987	233.0
[M+Na-2H]-	524.11069	218.3
[M]+	503.13547	218.0
[M]-	503.13657	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.14330

216.9

[M+Na]+

526.12524

221.0

[M-H]-

502.12874

223.7

[M+NH4]+

521.16984

222.9

[M+K]+

542.09918

209.8

[M+H-H2O]+

486.13328

210.7

[M+HCOO]-

548.13422

229.4

[M+CH3COO]-

562.14987

233.0

[M+Na-2H]-

524.11069

218.3

[M]+

503.13547

218.0

[M]-

503.13657

218.0

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

Nsc686559

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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