PubChemLite - Evixapodlin (C34H36Cl2N8O4)

Structural Information

Molecular Formula

SMILES

COC1=NC(=CN=C1CNC[C@@H]2CCC(=O)N2)C3=CC=CC(=C3Cl)C4=C(C(=CC=C4)C5=CN=C(C(=N5)OC)CNC[C@@H]6CCC(=O)N6)Cl

InChI

InChI=1S/C34H36Cl2N8O4/c1-47-33-27(15-37-13-19-9-11-29(45)41-19)39-17-25(43-33)23-7-3-5-21(31(23)35)22-6-4-8-24(32(22)36)26-18-40-28(34(44-26)48-2)16-38-14-20-10-12-30(46)42-20/h3-8,17-20,37-38H,9-16H2,1-2H3,(H,41,45)(H,42,46)/t19-,20-/m0/s1

InChIKey

OIIOPWHTJZYKIL-PMACEKPBSA-N

Compound name

(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one

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]+	691.23091	254.5
[M+Na]+	713.21285	258.1
[M-H]-	689.21635	262.9
[M+NH4]+	708.25745	247.9
[M+K]+	729.18679	248.8
[M+H-H2O]+	673.22089	239.0
[M+HCOO]-	735.22183	255.0
[M+CH3COO]-	749.23748	255.7
[M+Na-2H]-	711.19830	245.9
[M]+	690.22308	255.9
[M]-	690.22418	255.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

691.23091

254.5

[M+Na]+

713.21285

258.1

[M-H]-

689.21635

262.9

[M+NH4]+

708.25745

247.9

[M+K]+

729.18679

248.8

[M+H-H2O]+

673.22089

239.0

[M+HCOO]-

735.22183

255.0

[M+CH3COO]-

749.23748

255.7

[M+Na-2H]-

711.19830

245.9

[M]+

690.22308

255.9

[M]-

690.22418

255.9

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

Evixapodlin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe