PubChemLite - L4a6e7q76t (C16H15Cl2N5O2S)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@H]([C@@H](S1)N2C=NC3=C(N=C(N=C32)Cl)NCC4=CC(=CC=C4)Cl)O)O

InChI

InChI=1S/C16H15Cl2N5O2S/c17-9-3-1-2-8(4-9)5-19-13-11-14(22-16(18)21-13)23(7-20-11)15-12(25)10(24)6-26-15/h1-4,7,10,12,15,24-25H,5-6H2,(H,19,21,22)/t10-,12-,15-/m1/s1

InChIKey

JQUBXCDDRXAMLF-IXPVHAAZSA-N

Compound name

(2R,3R,4S)-2-[2-chloro-6-[(3-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol

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]+	412.03963	188.5
[M+Na]+	434.02157	200.3
[M-H]-	410.02507	192.9
[M+NH4]+	429.06617	199.5
[M+K]+	449.99551	192.5
[M+H-H2O]+	394.02961	181.1
[M+HCOO]-	456.03055	192.4
[M+CH3COO]-	470.04620	197.7
[M+Na-2H]-	432.00702	186.3
[M]+	411.03180	193.6
[M]-	411.03290	193.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.03963

188.5

[M+Na]+

434.02157

200.3

[M-H]-

410.02507

192.9

[M+NH4]+

429.06617

199.5

[M+K]+

449.99551

192.5

[M+H-H2O]+

394.02961

181.1

[M+HCOO]-

456.03055

192.4

[M+CH3COO]-

470.04620

197.7

[M+Na-2H]-

432.00702

186.3

[M]+

411.03180

193.6

[M]-

411.03290

193.6

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

L4a6e7q76t

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe