PubChemLite - Asp3026 (C29H40N8O3S)

Structural Information

Molecular Formula

SMILES

CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=N2)NC3=C(C=C(C=C3)N4CCC(CC4)N5CCN(CC5)C)OC

InChI

InChI=1S/C29H40N8O3S/c1-21(2)41(38,39)27-8-6-5-7-25(27)33-29-31-20-30-28(34-29)32-24-10-9-23(19-26(24)40-4)36-13-11-22(12-14-36)37-17-15-35(3)16-18-37/h5-10,19-22H,11-18H2,1-4H3,(H2,30,31,32,33,34)

InChIKey

MGGBYMDAPCCKCT-UHFFFAOYSA-N

Compound name

2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine

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]+	581.30171	232.0
[M+Na]+	603.28365	243.5
[M+NH4]+	598.32825	234.8
[M+K]+	619.25759	236.4
[M-H]-	579.28715	238.3
[M+Na-2H]-	601.26910	240.6
[M]+	580.29388	235.5
[M]-	580.29498	235.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.30171

232.0

[M+Na]+

603.28365

243.5

[M+NH4]+

598.32825

234.8

[M+K]+

619.25759

236.4

[M-H]-

579.28715

238.3

[M+Na-2H]-

601.26910

240.6

[M]+

580.29388

235.5

[M]-

580.29498

235.5

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

Asp3026

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe