PubChemLite - Anatibant (C34H36Cl2N6O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC2=C1C=CC=C2OCC3=C(C=CC(=C3Cl)S(=O)(=O)N4CCC[C@H]4C(=O)NCCCNC(=O)C5=CC=C(C=C5)C(=N)N)Cl)C

InChI

InChI=1S/C34H36Cl2N6O5S/c1-20-18-21(2)41-31-24(20)6-3-8-28(31)47-19-25-26(35)13-14-29(30(25)36)48(45,46)42-17-4-7-27(42)34(44)40-16-5-15-39-33(43)23-11-9-22(10-12-23)32(37)38/h3,6,8-14,18,27H,4-5,7,15-17,19H2,1-2H3,(H3,37,38)(H,39,43)(H,40,44)/t27-/m0/s1

InChIKey

XUHBBTKJWIBQMY-MHZLTWQESA-N

Compound name

(2S)-N-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-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]+	711.19178	260.6
[M+Na]+	733.17372	263.1
[M-H]-	709.17722	270.0
[M+NH4]+	728.21832	259.1
[M+K]+	749.14766	257.3
[M+H-H2O]+	693.18176	251.4
[M+HCOO]-	755.18270	262.3
[M+CH3COO]-	769.19835	284.5
[M+Na-2H]-	731.15917	257.5
[M]+	710.18395	266.8
[M]-	710.18505	266.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

711.19178

260.6

[M+Na]+

733.17372

263.1

[M-H]-

709.17722

270.0

[M+NH4]+

728.21832

259.1

[M+K]+

749.14766

257.3

[M+H-H2O]+

693.18176

251.4

[M+HCOO]-

755.18270

262.3

[M+CH3COO]-

769.19835

284.5

[M+Na-2H]-

731.15917

257.5

[M]+

710.18395

266.8

[M]-

710.18505

266.8

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

Anatibant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe