PubChemLite - [5-[[dihydroxy(methyl)-$l^{4}-sulfanyl]amino]-1h-indol-2-yl]-[4-[[3-(isopropylamino)-2-pyridyl]-methyl-amino]-1-piperidyl]methanone (C24H34N6O3S)

Structural Information

Molecular Formula

SMILES

CC(C)NC1=C(N=CC=C1)N(C)C2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)NS(C)(O)O

InChI

InChI=1S/C24H34N6O3S/c1-16(2)26-21-6-5-11-25-23(21)29(3)19-9-12-30(13-10-19)24(31)22-15-17-14-18(28-34(4,32)33)7-8-20(17)27-22/h5-8,11,14-16,19,26-28,32-33H,9-10,12-13H2,1-4H3

InChIKey

TXAJBQFTYVYPRM-UHFFFAOYSA-N

Compound name

[5-[[dihydroxy(methyl)-lambda4-sulfanyl]amino]-1H-indol-2-yl]-[4-[methyl-[3-(propan-2-ylamino)pyridin-2-yl]amino]piperidin-1-yl]methanone

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]+	487.24858	209.3
[M+Na]+	509.23052	211.1
[M-H]-	485.23402	213.0
[M+NH4]+	504.27512	213.3
[M+K]+	525.20446	206.3
[M+H-H2O]+	469.23856	200.4
[M+HCOO]-	531.23950	216.9
[M+CH3COO]-	545.25515	241.5
[M+Na-2H]-	507.21597	209.9
[M]+	486.24075	207.6
[M]-	486.24185	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.24858

209.3

[M+Na]+

509.23052

211.1

[M-H]-

485.23402

213.0

[M+NH4]+

504.27512

213.3

[M+K]+

525.20446

206.3

[M+H-H2O]+

469.23856

200.4

[M+HCOO]-

531.23950

216.9

[M+CH3COO]-

545.25515

241.5

[M+Na-2H]-

507.21597

209.9

[M]+

486.24075

207.6

[M]-

486.24185

207.6

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

[5-[[dihydroxy(methyl)-$l^{4}-sulfanyl]amino]-1h-indol-2-yl]-[4-[[3-(isopropylamino)-2-pyridyl]-methyl-amino]-1-piperidyl]methanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe