PubChemLite - Ym 471 (C39H38F2N4O3)

Structural Information

Molecular Formula

SMILES

CN(C)C1CCN(CC1)C(=O)/C=C\2/C3=CC=CC=C3N(CCC2(F)F)C(=O)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5C6=CC=CC=C6

InChI

InChI=1S/C39H38F2N4O3/c1-43(2)30-20-23-44(24-21-30)36(46)26-34-33-14-8-9-15-35(33)45(25-22-39(34,40)41)38(48)28-16-18-29(19-17-28)42-37(47)32-13-7-6-12-31(32)27-10-4-3-5-11-27/h3-19,26,30H,20-25H2,1-2H3,(H,42,47)/b34-26-

InChIKey

ICRPTZMWRJGNQI-CLIDGEQKSA-N

Compound name

N-[4-[(5Z)-5-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide

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]+	649.29848	253.7
[M+Na]+	671.28042	262.4
[M+NH4]+	666.32502	257.4
[M+K]+	687.25436	253.9
[M-H]-	647.28392	259.3
[M+Na-2H]-	669.26587	260.6
[M]+	648.29065	256.3
[M]-	648.29175	256.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

649.29848

253.7

[M+Na]+

671.28042

262.4

[M+NH4]+

666.32502

257.4

[M+K]+

687.25436

253.9

[M-H]-

647.28392

259.3

[M+Na-2H]-

669.26587

260.6

[M]+

648.29065

256.3

[M]-

648.29175

256.3

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

Ym 471

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe