PubChemLite - Cnx-1351 (C30H35N7O3S)

Structural Information

Molecular Formula

SMILES

CC(=CC(=O)CCC(=O)N1CCN(CC1)CC2=CC3=C(S2)C(=NC(=N3)C4=C5C=NNC5=CC=C4)N6CCOCC6)C

InChI

InChI=1S/C30H35N7O3S/c1-20(2)16-21(38)6-7-27(39)36-10-8-35(9-11-36)19-22-17-26-28(41-22)30(37-12-14-40-15-13-37)33-29(32-26)23-4-3-5-25-24(23)18-31-34-25/h3-5,16-18H,6-15,19H2,1-2H3,(H,31,34)

InChIKey

DLNUPKDFXMWRFP-UHFFFAOYSA-N

Compound name

1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-6-methylhept-5-ene-1,4-dione

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]+	574.25948	232.3
[M+Na]+	596.24142	236.7
[M-H]-	572.24492	237.0
[M+NH4]+	591.28602	230.0
[M+K]+	612.21536	229.5
[M+H-H2O]+	556.24946	221.2
[M+HCOO]-	618.25040	231.6
[M+CH3COO]-	632.26605	235.0
[M+Na-2H]-	594.22687	224.0
[M]+	573.25165	232.1
[M]-	573.25275	232.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.25948

232.3

[M+Na]+

596.24142

236.7

[M-H]-

572.24492

237.0

[M+NH4]+

591.28602

230.0

[M+K]+

612.21536

229.5

[M+H-H2O]+

556.24946

221.2

[M+HCOO]-

618.25040

231.6

[M+CH3COO]-

632.26605

235.0

[M+Na-2H]-

594.22687

224.0

[M]+

573.25165

232.1

[M]-

573.25275

232.1

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

Cnx-1351

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe