PubChemLite - Schembl1763228 (C15H22Cl2N3O13P3)

Structural Information

Molecular Formula

SMILES

CC(C)NC1=NC2=CC(=C(C=C2N1[C@@H]3[C@H]([C@H]([C@@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)Cl)Cl

InChI

InChI=1S/C15H22Cl2N3O13P3/c1-6(2)18-15-19-9-3-7(16)8(17)4-10(9)20(15)14-13(22)12(21)11(31-14)5-30-35(26,27)33-36(28,29)32-34(23,24)25/h3-4,6,11-14,21-22H,5H2,1-2H3,(H,18,19)(H,26,27)(H,28,29)(H2,23,24,25)/t11-,12-,13-,14-/m0/s1

InChIKey

OAUPMAUQOCGOED-XUXIUFHCSA-N

Compound name

[[(2S,3R,4S,5S)-5-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

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]+	615.98152	189.3
[M+Na]+	637.96346	196.3
[M-H]-	613.96696	189.4
[M+NH4]+	633.00806	191.4
[M+K]+	653.93740	193.1
[M+H-H2O]+	597.97150	177.1
[M+HCOO]-	659.97244	194.3
[M+CH3COO]-	673.98809	248.3
[M+Na-2H]-	635.94891	193.9
[M]+	614.97369	185.3
[M]-	614.97479	185.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.98152

189.3

[M+Na]+

637.96346

196.3

[M-H]-

613.96696

189.4

[M+NH4]+

633.00806

191.4

[M+K]+

653.93740

193.1

[M+H-H2O]+

597.97150

177.1

[M+HCOO]-

659.97244

194.3

[M+CH3COO]-

673.98809

248.3

[M+Na-2H]-

635.94891

193.9

[M]+

614.97369

185.3

[M]-

614.97479

185.3

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

Schembl1763228

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe