PubChemLite - Chmfl-abl-121 (C30H31F3N6OS)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)CCSC3=CC4=C(C=C3)C(=NN4)/C=C/C5=CC=CC=N5)C(F)(F)F

InChI

InChI=1S/C30H31F3N6OS/c1-38-13-15-39(16-14-38)20-21-5-6-23(18-26(21)30(31,32)33)35-29(40)11-17-41-24-8-9-25-27(36-37-28(25)19-24)10-7-22-4-2-3-12-34-22/h2-10,12,18-19H,11,13-17,20H2,1H3,(H,35,40)(H,36,37)/b10-7+

InChIKey

UDEAKWSKOGAXIJ-JXMROGBWSA-N

Compound name

N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]propanamide

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]+	581.23048	228.0
[M+Na]+	603.21242	237.5
[M+NH4]+	598.25702	230.1
[M+K]+	619.18636	230.5
[M-H]-	579.21592	228.4
[M+Na-2H]-	601.19787	233.1
[M]+	580.22265	229.4
[M]-	580.22375	229.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.23048

228.0

[M+Na]+

603.21242

237.5

[M+NH4]+

598.25702

230.1

[M+K]+

619.18636

230.5

[M-H]-

579.21592

228.4

[M+Na-2H]-

601.19787

233.1

[M]+

580.22265

229.4

[M]-

580.22375

229.4

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

Chmfl-abl-121

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe