PubChemLite - U-90152s-pyrimido[5,4-b]indole (C32H33N9O3S)

Structural Information

Molecular Formula

SMILES

CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)NS(=O)(=O)CC5=NC=C6C(=N5)C7=CC=CC=C7N6

InChI

InChI=1S/C32H33N9O3S/c1-20(2)35-26-8-5-11-33-31(26)40-12-14-41(15-13-40)32(42)27-17-21-16-22(9-10-24(21)36-27)39-45(43,44)19-29-34-18-28-30(38-29)23-6-3-4-7-25(23)37-28/h3-11,16-18,20,35-37,39H,12-15,19H2,1-2H3

InChIKey

FCHCVBBJKZKQOU-UHFFFAOYSA-N

Compound name

N-[2-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazine-1-carbonyl]-1H-indol-5-yl]-1-(5H-pyrimido[5,4-b]indol-2-yl)methanesulfonamide

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]+	624.25002	231.5
[M+Na]+	646.23196	237.1
[M-H]-	622.23546	237.3
[M+NH4]+	641.27656	228.6
[M+K]+	662.20590	228.4
[M+H-H2O]+	606.24000	221.9
[M+HCOO]-	668.24094	234.8
[M+CH3COO]-	682.25659	234.4
[M+Na-2H]-	644.21741	234.1
[M]+	623.24219	232.5
[M]-	623.24329	232.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

624.25002

231.5

[M+Na]+

646.23196

237.1

[M-H]-

622.23546

237.3

[M+NH4]+

641.27656

228.6

[M+K]+

662.20590

228.4

[M+H-H2O]+

606.24000

221.9

[M+HCOO]-

668.24094

234.8

[M+CH3COO]-

682.25659

234.4

[M+Na-2H]-

644.21741

234.1

[M]+

623.24219

232.5

[M]-

623.24329

232.5

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

U-90152s-pyrimido[5,4-b]indole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe