PubChemLite - Schembl6901006 (C24H26N4O3S)

Structural Information

Molecular Formula

SMILES

CCCSC1=NC2=C(C=C1)C(=CN2)C(=O)C(=O)N3CCN(C[C@H]3C)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C24H26N4O3S/c1-3-13-32-20-10-9-18-19(14-25-22(18)26-20)21(29)24(31)28-12-11-27(15-16(28)2)23(30)17-7-5-4-6-8-17/h4-10,14,16H,3,11-13,15H2,1-2H3,(H,25,26)/t16-/m1/s1

InChIKey

XBVAQFGDTBPMKD-MRXNPFEDSA-N

Compound name

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-propylsulfanyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione

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]+	451.17986	207.9
[M+Na]+	473.16180	213.7
[M-H]-	449.16530	211.8
[M+NH4]+	468.20640	213.6
[M+K]+	489.13574	206.6
[M+H-H2O]+	433.16984	197.9
[M+HCOO]-	495.17078	214.5
[M+CH3COO]-	509.18643	214.1
[M+Na-2H]-	471.14725	203.3
[M]+	450.17203	209.0
[M]-	450.17313	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.17986

207.9

[M+Na]+

473.16180

213.7

[M-H]-

449.16530

211.8

[M+NH4]+

468.20640

213.6

[M+K]+

489.13574

206.6

[M+H-H2O]+

433.16984

197.9

[M+HCOO]-

495.17078

214.5

[M+CH3COO]-

509.18643

214.1

[M+Na-2H]-

471.14725

203.3

[M]+

450.17203

209.0

[M]-

450.17313

209.0

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

Schembl6901006

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe