PubChemLite - Ntq1062 (C25H31ClN6O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC(=O)NC2=C1C(=NC=N2)N3CCN([C@H]4[C@@H]3C4)C(=O)[C@H](CNC(C)C)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C25H31ClN6O2/c1-14(2)27-12-18(16-4-6-17(26)7-5-16)25(34)32-9-8-31(19-11-20(19)32)24-22-15(3)10-21(33)30-23(22)28-13-29-24/h4-7,13-15,18-20,27H,8-12H2,1-3H3,(H,28,29,30,33)/t15-,18-,19+,20-/m1/s1

InChIKey

RXNPEQZHMGFNAY-GEALJGNFSA-N

Compound name

(5R)-4-[(1S,6R)-5-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-5-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one

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]+	483.22698	225.4
[M+Na]+	505.20892	231.3
[M-H]-	481.21242	227.0
[M+NH4]+	500.25352	223.2
[M+K]+	521.18286	221.4
[M+H-H2O]+	465.21696	213.8
[M+HCOO]-	527.21790	226.5
[M+CH3COO]-	541.23355	228.2
[M+Na-2H]-	503.19437	221.8
[M]+	482.21915	224.8
[M]-	482.22025	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.22698

225.4

[M+Na]+

505.20892

231.3

[M-H]-

481.21242

227.0

[M+NH4]+

500.25352

223.2

[M+K]+

521.18286

221.4

[M+H-H2O]+

465.21696

213.8

[M+HCOO]-

527.21790

226.5

[M+CH3COO]-

541.23355

228.2

[M+Na-2H]-

503.19437

221.8

[M]+

482.21915

224.8

[M]-

482.22025

224.8

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

Ntq1062

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe