PubChemLite - Capivasertib (C21H25ClN6O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1(C(=O)N[C@@H](CCO)C2=CC=C(C=C2)Cl)N)C3=NC=NC4=C3C=CN4

InChI

InChI=1S/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/t17-/m0/s1

InChIKey

JDUBGYFRJFOXQC-KRWDZBQOSA-N

Compound name

4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-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]+	429.18004	196.5
[M+Na]+	451.16198	201.7
[M-H]-	427.16548	198.7
[M+NH4]+	446.20658	203.6
[M+K]+	467.13592	194.0
[M+H-H2O]+	411.17002	185.6
[M+HCOO]-	473.17096	204.8
[M+CH3COO]-	487.18661	202.5
[M+Na-2H]-	449.14743	198.3
[M]+	428.17221	193.2
[M]-	428.17331	193.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.18004

196.5

[M+Na]+

451.16198

201.7

[M-H]-

427.16548

198.7

[M+NH4]+

446.20658

203.6

[M+K]+

467.13592

194.0

[M+H-H2O]+

411.17002

185.6

[M+HCOO]-

473.17096

204.8

[M+CH3COO]-

487.18661

202.5

[M+Na-2H]-

449.14743

198.3

[M]+

428.17221

193.2

[M]-

428.17331

193.2

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

Capivasertib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe