PubChemLite - Amcasertib (C31H33N5O2S)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCNC(=O)C1=C(NC(=C1C)/C=C\2/C3=C(C=CC(=C3)C4=CSC(=N4)C5=CC=CC=C5)NC2=O)C

InChI

InChI=1S/C31H33N5O2S/c1-5-36(6-2)15-14-32-30(38)28-19(3)26(33-20(28)4)17-24-23-16-22(12-13-25(23)34-29(24)37)27-18-39-31(35-27)21-10-8-7-9-11-21/h7-13,16-18,33H,5-6,14-15H2,1-4H3,(H,32,38)(H,34,37)/b24-17-

InChIKey

QDWKGEFGLQMDAM-ULJHMMPZSA-N

Compound name

N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-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]+	540.24278	232.7
[M+Na]+	562.22472	239.3
[M-H]-	538.22822	243.6
[M+NH4]+	557.26932	240.2
[M+K]+	578.19866	231.4
[M+H-H2O]+	522.23276	224.5
[M+HCOO]-	584.23370	247.2
[M+CH3COO]-	598.24935	239.5
[M+Na-2H]-	560.21017	224.2
[M]+	539.23495	237.6
[M]-	539.23605	237.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.24278

232.7

[M+Na]+

562.22472

239.3

[M-H]-

538.22822

243.6

[M+NH4]+

557.26932

240.2

[M+K]+

578.19866

231.4

[M+H-H2O]+

522.23276

224.5

[M+HCOO]-

584.23370

247.2

[M+CH3COO]-

598.24935

239.5

[M+Na-2H]-

560.21017

224.2

[M]+

539.23495

237.6

[M]-

539.23605

237.6

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

Amcasertib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe