Delavirdine (C22H28N6O3S)

Structural Information

Molecular Formula

SMILES

CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)NS(=O)(=O)C

InChI

InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3

InChIKey

WHBIGIKBNXZKFE-UHFFFAOYSA-N

Compound name

N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide

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]+	457.201646	206.0
[M+Na]+	479.183588	211.2
[M-H]-	455.187094	210.3
[M+NH4]+	474.228193	210.9
[M+K]+	495.157528	204.7
[M+H-H2O]+	439.191630	196.4
[M+HCOO]-	501.192571	214.7
[M+CH3COO]-	515.208221	232.9
[M+Na-2H]-	477.169036	207.0
[M]+	456.19382142	205.4
[M]-	456.19491858	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.201646

206.0

[M+Na]+

479.183588

211.2

[M-H]-

455.187094

210.3

[M+NH4]+

474.228193

210.9

[M+K]+

495.157528

204.7

[M+H-H2O]+

439.191630

196.4

[M+HCOO]-

501.192571

214.7

[M+CH3COO]-

515.208221

232.9

[M+Na-2H]-

477.169036

207.0

[M]+

456.19382142

205.4

[M]-

456.19491858

205.4

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

Delavirdine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe