PubChemLite - Schembl2629027 (C24H24ClN5O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2N=C(C=C3C(=O)N(C)OC)Cl)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C24H24ClN5O5/c1-14-13-29(22(32)15-7-5-4-6-8-15)9-10-30(14)24(34)21(31)17-12-26-19-16(23(33)28(2)35-3)11-18(25)27-20(17)19/h4-8,11-12,14,26H,9-10,13H2,1-3H3/t14-/m1/s1

InChIKey

HEPALIUNGXJXKI-CQSZACIVSA-N

Compound name

3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-N-methoxy-N-methyl-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]+	498.15388	211.6
[M+Na]+	520.13582	216.9
[M-H]-	496.13932	217.4
[M+NH4]+	515.18042	215.5
[M+K]+	536.10976	212.6
[M+H-H2O]+	480.14386	200.7
[M+HCOO]-	542.14480	219.3
[M+CH3COO]-	556.16045	241.5
[M+Na-2H]-	518.12127	207.7
[M]+	497.14605	215.0
[M]-	497.14715	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.15388

211.6

[M+Na]+

520.13582

216.9

[M-H]-

496.13932

217.4

[M+NH4]+

515.18042

215.5

[M+K]+

536.10976

212.6

[M+H-H2O]+

480.14386

200.7

[M+HCOO]-

542.14480

219.3

[M+CH3COO]-

556.16045

241.5

[M+Na-2H]-

518.12127

207.7

[M]+

497.14605

215.0

[M]-

497.14715

215.0

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

Schembl2629027

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe