PubChemLite - 457612-59-8 (C18H19Cl2N7O3)

Structural Information

Molecular Formula

SMILES

CNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)NCC4=C(C=CC(=C4)Cl)Cl)O)N

InChI

InChI=1S/C18H19Cl2N7O3/c1-22-17(29)14-11(21)13(28)18(30-14)27-7-26-12-15(24-6-25-16(12)27)23-5-8-4-9(19)2-3-10(8)20/h2-4,6-7,11,13-14,18,28H,5,21H2,1H3,(H,22,29)(H,23,24,25)/t11-,13+,14-,18+/m0/s1

InChIKey

WFRYPIJMCFQCGT-MHMFGPJMSA-N

Compound name

(2S,3S,4R,5R)-3-amino-5-[6-[(2,5-dichlorophenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-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]+	452.09993	204.3
[M+Na]+	474.08187	213.7
[M-H]-	450.08537	210.0
[M+NH4]+	469.12647	211.1
[M+K]+	490.05581	207.9
[M+H-H2O]+	434.08991	194.7
[M+HCOO]-	496.09085	213.0
[M+CH3COO]-	510.10650	212.1
[M+Na-2H]-	472.06732	202.6
[M]+	451.09210	208.3
[M]-	451.09320	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.09993

204.3

[M+Na]+

474.08187

213.7

[M-H]-

450.08537

210.0

[M+NH4]+

469.12647

211.1

[M+K]+

490.05581

207.9

[M+H-H2O]+

434.08991

194.7

[M+HCOO]-

496.09085

213.0

[M+CH3COO]-

510.10650

212.1

[M+Na-2H]-

472.06732

202.6

[M]+

451.09210

208.3

[M]-

451.09320

208.3

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

457612-59-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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