PubChemLite - Diphenyl purine derivative 4 (C25H24Cl2N6O2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)NC1CCN(CC1)C2=NC=NC3=C2N=C(N3C4=CC=C(C=C4)Cl)C5=CC=CC=C5Cl

InChI

InChI=1S/C25H24Cl2N6O2/c1-2-35-25(34)30-17-11-13-32(14-12-17)23-21-24(29-15-28-23)33(18-9-7-16(26)8-10-18)22(31-21)19-5-3-4-6-20(19)27/h3-10,15,17H,2,11-14H2,1H3,(H,30,34)

InChIKey

YNFZOBCSHAKXPA-UHFFFAOYSA-N

Compound name

ethyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate

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]+	511.14108	218.9
[M+Na]+	533.12302	226.9
[M-H]-	509.12652	224.9
[M+NH4]+	528.16762	221.6
[M+K]+	549.09696	218.0
[M+H-H2O]+	493.13106	204.3
[M+HCOO]-	555.13200	223.1
[M+CH3COO]-	569.14765	224.5
[M+Na-2H]-	531.10847	217.8
[M]+	510.13325	221.9
[M]-	510.13435	221.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.14108

218.9

[M+Na]+

533.12302

226.9

[M-H]-

509.12652

224.9

[M+NH4]+

528.16762

221.6

[M+K]+

549.09696

218.0

[M+H-H2O]+

493.13106

204.3

[M+HCOO]-

555.13200

223.1

[M+CH3COO]-

569.14765

224.5

[M+Na-2H]-

531.10847

217.8

[M]+

510.13325

221.9

[M]-

510.13435

221.9

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

Diphenyl purine derivative 4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe