PubChemLite - Xmd17-109 (C36H46N8O3)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=CC(=C1)C(=O)N2CCC(CC2)N3CCN(CC3)C)NC4=NC=C5C(=N4)N(C6=CC=CC=C6C(=O)N5C)C7CCCC7

InChI

InChI=1S/C36H46N8O3/c1-4-47-32-23-25(34(45)43-17-15-26(16-18-43)42-21-19-40(2)20-22-42)13-14-29(32)38-36-37-24-31-33(39-36)44(27-9-5-6-10-27)30-12-8-7-11-28(30)35(46)41(31)3/h7-8,11-14,23-24,26-27H,4-6,9-10,15-22H2,1-3H3,(H,37,38,39)

InChIKey

XVBGRTMNFNMINE-UHFFFAOYSA-N

Compound name

11-cyclopentyl-2-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-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]+	639.37654	264.9
[M+Na]+	661.35848	274.6
[M+NH4]+	656.40308	267.2
[M+K]+	677.33242	269.7
[M-H]-	637.36198	270.4
[M+Na-2H]-	659.34393	266.9
[M]+	638.36871	267.5
[M]-	638.36981	267.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.37654

264.9

[M+Na]+

661.35848

274.6

[M+NH4]+

656.40308

267.2

[M+K]+

677.33242

269.7

[M-H]-

637.36198

270.4

[M+Na-2H]-

659.34393

266.9

[M]+

638.36871

267.5

[M]-

638.36981

267.5

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

Xmd17-109

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe