PubChemLite - Bio2_000198 (C18H19IN6O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-2-4-10(19)5-3-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1

InChIKey

JTZRECOPNKCRTE-MOROJQBDSA-N

Compound name

(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-iodophenyl)methylamino]purin-9-yl]-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]+	511.05852	210.8
[M+Na]+	533.04046	213.5
[M+NH4]+	528.08506	210.1
[M+K]+	549.01440	216.1
[M-H]-	509.04396	207.9
[M+Na-2H]-	531.02591	201.1
[M]+	510.05069	208.8
[M]-	510.05179	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.05852

210.8

[M+Na]+

533.04046

213.5

[M+NH4]+

528.08506

210.1

[M+K]+

549.01440

216.1

[M-H]-

509.04396

207.9

[M+Na-2H]-

531.02591

201.1

[M]+

510.05069

208.8

[M]-

510.05179

208.8

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

Bio2_000198

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe