PubChemLite - Q768r9sq5y (C18H18ClIN6O3S)

Structural Information

Molecular Formula

SMILES

CNC(=O)[C@@H]1[C@H]([C@H]([C@@H](S1)N2C=NC3=C(N=C(N=C32)Cl)NCC4=CC(=CC=C4)I)O)O

InChI

InChI=1S/C18H18ClIN6O3S/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1

InChIKey

IRIUFVPPSHYZRM-PFHKOEEOSA-N

Compound name

(2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methylthiolane-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]+	560.99672	203.6
[M+Na]+	582.97866	206.4
[M-H]-	558.98216	201.9
[M+NH4]+	578.02326	207.8
[M+K]+	598.95260	205.4
[M+H-H2O]+	542.98670	192.7
[M+HCOO]-	604.98764	207.9
[M+CH3COO]-	619.00329	207.8
[M+Na-2H]-	580.96411	190.7
[M]+	559.98889	205.5
[M]-	559.98999	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.99672

203.6

[M+Na]+

582.97866

206.4

[M-H]-

558.98216

201.9

[M+NH4]+

578.02326

207.8

[M+K]+

598.95260

205.4

[M+H-H2O]+

542.98670

192.7

[M+HCOO]-

604.98764

207.9

[M+CH3COO]-

619.00329

207.8

[M+Na-2H]-

580.96411

190.7

[M]+

559.98889

205.5

[M]-

559.98999

205.5

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

Q768r9sq5y

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe