6'-hydroxy delavirdine (C22H28N6O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H28N6O4S/c1-14(2)23-18-6-7-20(29)25-21(18)27-8-10-28(11-9-27)22(30)19-13-15-12-16(26-33(3,31)32)4-5-17(15)24-19/h4-7,12-14,23-24,26H,8-11H2,1-3H3,(H,25,29)

InChIKey

XJERELUGQMAAEH-UHFFFAOYSA-N

Compound name

N-[2-[4-[6-oxo-3-(propan-2-ylamino)-1H-pyridin-2-yl]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]+	473.196546	209.0
[M+Na]+	495.178488	214.4
[M-H]-	471.181994	212.3
[M+NH4]+	490.223093	212.6
[M+K]+	511.152428	207.5
[M+H-H2O]+	455.186530	200.1
[M+HCOO]-	517.187471	216.4
[M+CH3COO]-	531.203121	234.1
[M+Na-2H]-	493.163936	209.4
[M]+	472.18872142	207.8
[M]-	472.18981858	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.196546

209.0

[M+Na]+

495.178488

214.4

[M-H]-

471.181994

212.3

[M+NH4]+

490.223093

212.6

[M+K]+

511.152428

207.5

[M+H-H2O]+

455.186530

200.1

[M+HCOO]-

517.187471

216.4

[M+CH3COO]-

531.203121

234.1

[M+Na-2H]-

493.163936

209.4

[M]+

472.18872142

207.8

[M]-

472.18981858

207.8

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

6'-hydroxy delavirdine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe