(r)-9b (C20H27ClN6O)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C(C(=N3)NC[C@H]4CCCO4)Cl

InChI

InChI=1S/C20H27ClN6O/c1-26-8-10-27(11-9-26)16-6-4-15(5-7-16)24-20-23-14-18(21)19(25-20)22-13-17-3-2-12-28-17/h4-7,14,17H,2-3,8-13H2,1H3,(H2,22,23,24,25)/t17-/m1/s1

InChIKey

MMJSYUQCKWEFRW-QGZVFWFLSA-N

Compound name

5-chloro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine

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]+	403.20076	198.0
[M+Na]+	425.18270	201.9
[M-H]-	401.18620	204.5
[M+NH4]+	420.22730	203.1
[M+K]+	441.15664	195.6
[M+H-H2O]+	385.19074	184.5
[M+HCOO]-	447.19168	207.5
[M+CH3COO]-	461.20733	204.4
[M+Na-2H]-	423.16815	197.6
[M]+	402.19293	194.0
[M]-	402.19403	194.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.20076

198.0

[M+Na]+

425.18270

201.9

[M-H]-

401.18620

204.5

[M+NH4]+

420.22730

203.1

[M+K]+

441.15664

195.6

[M+H-H2O]+

385.19074

184.5

[M+HCOO]-

447.19168

207.5

[M+CH3COO]-

461.20733

204.4

[M+Na-2H]-

423.16815

197.6

[M]+

402.19293

194.0

[M]-

402.19403

194.0

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

(r)-9b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe