PubChemLite - Bdbm2661 (C31H44N8O2)

Structural Information

Molecular Formula

SMILES

CCCN(C1CCN(CC1)C(=O)C2=CC3=C(N2)C=CC(=C3)NC(=O)N4CCN(CC4)C)C5=C(C=CC=N5)NC(C)C

InChI

InChI=1S/C31H44N8O2/c1-5-13-39(29-27(33-22(2)3)7-6-12-32-29)25-10-14-37(15-11-25)30(40)28-21-23-20-24(8-9-26(23)35-28)34-31(41)38-18-16-36(4)17-19-38/h6-9,12,20-22,25,33,35H,5,10-11,13-19H2,1-4H3,(H,34,41)

InChIKey

LUFPANDAJTYMAK-UHFFFAOYSA-N

Compound name

4-methyl-N-[2-[4-[[3-(propan-2-ylamino)pyridin-2-yl]-propylamino]piperidine-1-carbonyl]-1H-indol-5-yl]piperazine-1-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]+	561.36598	233.3
[M+Na]+	583.34792	231.6
[M-H]-	559.35142	238.7
[M+NH4]+	578.39252	231.3
[M+K]+	599.32186	225.6
[M+H-H2O]+	543.35596	219.2
[M+HCOO]-	605.35690	240.9
[M+CH3COO]-	619.37255	235.0
[M+Na-2H]-	581.33337	228.7
[M]+	560.35815	227.1
[M]-	560.35925	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.36598

233.3

[M+Na]+

583.34792

231.6

[M-H]-

559.35142

238.7

[M+NH4]+

578.39252

231.3

[M+K]+

599.32186

225.6

[M+H-H2O]+

543.35596

219.2

[M+HCOO]-

605.35690

240.9

[M+CH3COO]-

619.37255

235.0

[M+Na-2H]-

581.33337

228.7

[M]+

560.35815

227.1

[M]-

560.35925

227.1

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

Bdbm2661

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe