PubChemLite - Plogosertib (C34H48N8O3)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2CCC(CC2)NC(=O)C3=CC(=C(C=C3)NC4=NC=C5C(=N4)N(CC6(CC6)C(=O)N5C)C7CCCC7)OC

InChI

InChI=1S/C34H48N8O3/c1-39-16-18-41(19-17-39)25-11-9-24(10-12-25)36-31(43)23-8-13-27(29(20-23)45-3)37-33-35-21-28-30(38-33)42(26-6-4-5-7-26)22-34(14-15-34)32(44)40(28)2/h8,13,20-21,24-26H,4-7,9-12,14-19,22H2,1-3H3,(H,36,43)(H,35,37,38)

InChIKey

UFNLNMWVOMFWGS-UHFFFAOYSA-N

Compound name

4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-3-methoxy-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]benzamide

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]+	617.39223	257.9
[M+Na]+	639.37417	259.1
[M-H]-	615.37767	266.2
[M+NH4]+	634.41877	251.2
[M+K]+	655.34811	254.7
[M+H-H2O]+	599.38221	241.8
[M+HCOO]-	661.38315	260.0
[M+CH3COO]-	675.39880	257.2
[M+Na-2H]-	637.35962	248.8
[M]+	616.38440	248.2
[M]-	616.38550	248.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.39223

257.9

[M+Na]+

639.37417

259.1

[M-H]-

615.37767

266.2

[M+NH4]+

634.41877

251.2

[M+K]+

655.34811

254.7

[M+H-H2O]+

599.38221

241.8

[M+HCOO]-

661.38315

260.0

[M+CH3COO]-

675.39880

257.2

[M+Na-2H]-

637.35962

248.8

[M]+

616.38440

248.2

[M]-

616.38550

248.2

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

Plogosertib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe