PubChemLite - Schembl1763609 (C25H22N6O4S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C(C=CN=C23)C(=O)NC4=NC=CS4)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C25H22N6O4S/c1-15-14-30(23(34)16-5-3-2-4-6-16)10-11-31(15)24(35)21(32)18-13-28-19-17(7-8-26-20(18)19)22(33)29-25-27-9-12-36-25/h2-9,12-13,15,28H,10-11,14H2,1H3,(H,27,29,33)/t15-/m1/s1

InChIKey

GVEKBSHYXXHTKH-OAHLLOKOSA-N

Compound name

3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-(1,3-thiazol-2-yl)-1H-pyrrolo[3,2-b]pyridine-7-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]+	503.14961	213.0
[M+Na]+	525.13155	218.0
[M-H]-	501.13505	220.3
[M+NH4]+	520.17615	216.2
[M+K]+	541.10549	212.2
[M+H-H2O]+	485.13959	203.5
[M+HCOO]-	547.14053	220.9
[M+CH3COO]-	561.15618	218.8
[M+Na-2H]-	523.11700	208.4
[M]+	502.14178	213.3
[M]-	502.14288	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.14961

213.0

[M+Na]+

525.13155

218.0

[M-H]-

501.13505

220.3

[M+NH4]+

520.17615

216.2

[M+K]+

541.10549

212.2

[M+H-H2O]+

485.13959

203.5

[M+HCOO]-

547.14053

220.9

[M+CH3COO]-

561.15618

218.8

[M+Na-2H]-

523.11700

208.4

[M]+

502.14178

213.3

[M]-

502.14288

213.3

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

Schembl1763609

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe