PubChemLite - Ib-meca (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(=CC=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)21-6-9-3-2-4-10(19)5-9/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

HUJXGQILHAUCCV-MOROJQBDSA-N

Compound name

(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-[(3-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	198.3
[M+Na]+	533.04046	199.0
[M-H]-	509.04396	196.8
[M+NH4]+	528.08506	200.9
[M+K]+	549.01440	200.7
[M+H-H2O]+	493.04850	185.3
[M+HCOO]-	555.04944	210.1
[M+CH3COO]-	569.06509	202.6
[M+Na-2H]-	531.02591	187.6
[M]+	510.05069	197.0
[M]-	510.05179	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.05852

198.3

[M+Na]+

533.04046

199.0

[M-H]-

509.04396

196.8

[M+NH4]+

528.08506

200.9

[M+K]+

549.01440

200.7

[M+H-H2O]+

493.04850

185.3

[M+HCOO]-

555.04944

210.1

[M+CH3COO]-

569.06509

202.6

[M+Na-2H]-

531.02591

187.6

[M]+

510.05069

197.0

[M]-

510.05179

197.0

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

Ib-meca

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe