PubChemLite - 1-[7-(benzotriazol-1-yl)-5-chloro-1h-pyrrolo[3,2-b]pyridin-3-yl]-2-[(3r)-4-benzoyl-3-methyl-piperazin-1-yl]ethane-1,2-dione (C27H22ClN7O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3N=C(C=C4N5C6=CC=CC=C6N=N5)Cl

InChI

InChI=1S/C27H22ClN7O3/c1-16-15-33(11-12-34(16)26(37)17-7-3-2-4-8-17)27(38)25(36)18-14-29-24-21(13-22(28)30-23(18)24)35-20-10-6-5-9-19(20)31-32-35/h2-10,13-14,16,29H,11-12,15H2,1H3/t16-/m1/s1

InChIKey

WPSOUCFXJCHSSG-MRXNPFEDSA-N

Compound name

1-[7-(benzotriazol-1-yl)-5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-[(3R)-4-benzoyl-3-methylpiperazin-1-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]+	528.15458	220.3
[M+Na]+	550.13652	228.6
[M-H]-	526.14002	226.1
[M+NH4]+	545.18112	221.0
[M+K]+	566.11046	219.7
[M+H-H2O]+	510.14456	206.7
[M+HCOO]-	572.14550	224.2
[M+CH3COO]-	586.16115	225.3
[M+Na-2H]-	548.12197	216.4
[M]+	527.14675	222.4
[M]-	527.14785	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.15458

220.3

[M+Na]+

550.13652

228.6

[M-H]-

526.14002

226.1

[M+NH4]+

545.18112

221.0

[M+K]+

566.11046

219.7

[M+H-H2O]+

510.14456

206.7

[M+HCOO]-

572.14550

224.2

[M+CH3COO]-

586.16115

225.3

[M+Na-2H]-

548.12197

216.4

[M]+

527.14675

222.4

[M]-

527.14785

222.4

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

1-[7-(benzotriazol-1-yl)-5-chloro-1h-pyrrolo[3,2-b]pyridin-3-yl]-2-[(3r)-4-benzoyl-3-methyl-piperazin-1-yl]ethane-1,2-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe