PubChemLite - Bdbm1958 (C26H34N6O3S)

Structural Information

Molecular Formula

SMILES

CC(C)NC1=C(N=CC=C1)N(C2CC2)C3CCN(CC3)C(=O)C4=CC5=C(N4)C=CC(=C5)NS(=O)(=O)C

InChI

InChI=1S/C26H34N6O3S/c1-17(2)28-23-5-4-12-27-25(23)32(20-7-8-20)21-10-13-31(14-11-21)26(33)24-16-18-15-19(30-36(3,34)35)6-9-22(18)29-24/h4-6,9,12,15-17,20-21,28-30H,7-8,10-11,13-14H2,1-3H3

InChIKey

CDJLYAGDTVMTRL-UHFFFAOYSA-N

Compound name

N-[2-[4-[cyclopropyl-[3-(propan-2-ylamino)pyridin-2-yl]amino]piperidine-1-carbonyl]-1H-indol-5-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]+	511.24858	211.8
[M+Na]+	533.23052	215.8
[M-H]-	509.23402	220.5
[M+NH4]+	528.27512	211.6
[M+K]+	549.20446	209.1
[M+H-H2O]+	493.23856	203.5
[M+HCOO]-	555.23950	223.0
[M+CH3COO]-	569.25515	248.8
[M+Na-2H]-	531.21597	212.3
[M]+	510.24075	213.8
[M]-	510.24185	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.24858

211.8

[M+Na]+

533.23052

215.8

[M-H]-

509.23402

220.5

[M+NH4]+

528.27512

211.6

[M+K]+

549.20446

209.1

[M+H-H2O]+

493.23856

203.5

[M+HCOO]-

555.23950

223.0

[M+CH3COO]-

569.25515

248.8

[M+Na-2H]-

531.21597

212.3

[M]+

510.24075

213.8

[M]-

510.24185

213.8

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

Bdbm1958

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe