PubChemLite - Psn357 (C25H30ClFN6O2)

Structural Information

Molecular Formula

SMILES

CN(C)CCN1CCN(CC1)C(=O)[C@H](CC2=CC=C(C=C2)F)NC(=O)C3=CC4=CC(=NC=C4N3)Cl

InChI

InChI=1S/C25H30ClFN6O2/c1-31(2)7-8-32-9-11-33(12-10-32)25(35)21(13-17-3-5-19(27)6-4-17)30-24(34)20-14-18-15-23(26)28-16-22(18)29-20/h3-6,14-16,21,29H,7-13H2,1-2H3,(H,30,34)/t21-/m0/s1

InChIKey

RDFYSUFNGGYNSK-NRFANRHFSA-N

Compound name

5-chloro-N-[(2S)-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-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]+	501.21755	217.1
[M+Na]+	523.19949	220.7
[M-H]-	499.20299	220.4
[M+NH4]+	518.24409	220.7
[M+K]+	539.17343	213.7
[M+H-H2O]+	483.20753	204.1
[M+HCOO]-	545.20847	224.5
[M+CH3COO]-	559.22412	245.0
[M+Na-2H]-	521.18494	213.9
[M]+	500.20972	216.7
[M]-	500.21082	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.21755

217.1

[M+Na]+

523.19949

220.7

[M-H]-

499.20299

220.4

[M+NH4]+

518.24409

220.7

[M+K]+

539.17343

213.7

[M+H-H2O]+

483.20753

204.1

[M+HCOO]-

545.20847

224.5

[M+CH3COO]-

559.22412

245.0

[M+Na-2H]-

521.18494

213.9

[M]+

500.20972

216.7

[M]-

500.21082

216.7

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

Psn357

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe