PubChemLite - Kw-2450 free base (C28H29N5O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC=C1)C(=O)NC2=C(C=CC(=C2)CN3CCN(CC3)C(=O)CO)/C=C/C4=NNC5=CC=CC=C54

InChI

InChI=1S/C28H29N5O3S/c1-19-10-15-37-27(19)28(36)29-25-16-20(17-32-11-13-33(14-12-32)26(35)18-34)6-7-21(25)8-9-24-22-4-2-3-5-23(22)30-31-24/h2-10,15-16,34H,11-14,17-18H2,1H3,(H,29,36)(H,30,31)/b9-8+

InChIKey

HHCSNTXVZDWIGT-CMDGGOBGSA-N

Compound name

N-[5-[[4-(2-hydroxyacetyl)piperazin-1-yl]methyl]-2-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-3-methylthiophene-2-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]+	516.20638	221.4
[M+Na]+	538.18832	226.3
[M-H]-	514.19182	228.0
[M+NH4]+	533.23292	225.4
[M+K]+	554.16226	218.0
[M+H-H2O]+	498.19636	211.7
[M+HCOO]-	560.19730	229.7
[M+CH3COO]-	574.21295	226.5
[M+Na-2H]-	536.17377	215.6
[M]+	515.19855	221.1
[M]-	515.19965	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.20638

221.4

[M+Na]+

538.18832

226.3

[M-H]-

514.19182

228.0

[M+NH4]+

533.23292

225.4

[M+K]+

554.16226

218.0

[M+H-H2O]+

498.19636

211.7

[M+HCOO]-

560.19730

229.7

[M+CH3COO]-

574.21295

226.5

[M+Na-2H]-

536.17377

215.6

[M]+

515.19855

221.1

[M]-

515.19965

221.1

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

Kw-2450 free base

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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