PubChemLite - Schembl1624989 (C14H14Cl2N4O4)

Structural Information

Molecular Formula

SMILES

C1=C2C(=CC(=C1Cl)Cl)N(C3=NNC(=C23)N)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O

InChI

InChI=1S/C14H14Cl2N4O4/c15-5-1-4-7(2-6(5)16)20(13-9(4)12(17)18-19-13)14-11(23)10(22)8(3-21)24-14/h1-2,8,10-11,14,21-23H,3H2,(H3,17,18,19)/t8-,10-,11-,14-/m1/s1

InChIKey

ZARKCQNGZDDDLM-IDTAVKCVSA-N

Compound name

(2R,3R,4S,5R)-2-(1-amino-6,7-dichloro-2H-pyrazolo[3,4-b]indol-4-yl)-5-(hydroxymethyl)oxolane-3,4-diol

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]+	373.04648	181.9
[M+Na]+	395.02842	195.0
[M-H]-	371.03192	184.4
[M+NH4]+	390.07302	195.6
[M+K]+	411.00236	188.7
[M+H-H2O]+	355.03646	177.5
[M+HCOO]-	417.03740	188.6
[M+CH3COO]-	431.05305	192.0
[M+Na-2H]-	393.01387	179.1
[M]+	372.03865	186.7
[M]-	372.03975	186.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.04648

181.9

[M+Na]+

395.02842

195.0

[M-H]-

371.03192

184.4

[M+NH4]+

390.07302

195.6

[M+K]+

411.00236

188.7

[M+H-H2O]+

355.03646

177.5

[M+HCOO]-

417.03740

188.6

[M+CH3COO]-

431.05305

192.0

[M+Na-2H]-

393.01387

179.1

[M]+

372.03865

186.7

[M]-

372.03975

186.7

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

Schembl1624989

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe