PubChemLite - 1263w94-mp (C15H20Cl2N3O7P)

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)O)O)O)Cl)Cl

InChI

InChI=1S/C15H20Cl2N3O7P/c1-6(2)18-15-19-9-3-7(16)8(17)4-10(9)20(15)14-13(22)12(21)11(27-14)5-26-28(23,24)25/h3-4,6,11-14,21-22H,5H2,1-2H3,(H,18,19)(H2,23,24,25)/t11-,12-,13-,14-/m0/s1

InChIKey

SAXYXFBZUMWPPM-XUXIUFHCSA-N

Compound name

[(2S,3R,4S,5S)-5-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen 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]+	456.04888	195.7
[M+Na]+	478.03082	203.7
[M-H]-	454.03432	196.9
[M+NH4]+	473.07542	204.7
[M+K]+	494.00476	201.0
[M+H-H2O]+	438.03886	189.3
[M+HCOO]-	500.03980	205.0
[M+CH3COO]-	514.05545	224.1
[M+Na-2H]-	476.01627	192.2
[M]+	455.04105	202.3
[M]-	455.04215	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.04888

195.7

[M+Na]+

478.03082

203.7

[M-H]-

454.03432

196.9

[M+NH4]+

473.07542

204.7

[M+K]+

494.00476

201.0

[M+H-H2O]+

438.03886

189.3

[M+HCOO]-

500.03980

205.0

[M+CH3COO]-

514.05545

224.1

[M+Na-2H]-

476.01627

192.2

[M]+

455.04105

202.3

[M]-

455.04215

202.3

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

1263w94-mp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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