PubChemLite - Schembl1626052 (C15H15Cl2N3O4)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=N1)C3=CC(=C(C=C3N2[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)Cl)Cl

InChI

InChI=1S/C15H15Cl2N3O4/c1-19-14-7(4-18-19)6-2-8(16)9(17)3-10(6)20(14)15-13(23)12(22)11(5-21)24-15/h2-4,11-13,15,21-23H,5H2,1H3/t11-,12-,13-,15-/m1/s1

InChIKey

CNHQGUDNTBDCTC-RGCMKSIDSA-N

Compound name

(2R,3R,4S,5R)-2-(6,7-dichloro-3-methylpyrazolo[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]+	372.05126	183.1
[M+Na]+	394.03320	197.1
[M-H]-	370.03670	186.9
[M+NH4]+	389.07780	197.9
[M+K]+	410.00714	191.4
[M+H-H2O]+	354.04124	178.3
[M+HCOO]-	416.04218	190.2
[M+CH3COO]-	430.05783	194.1
[M+Na-2H]-	392.01865	179.9
[M]+	371.04343	191.1
[M]-	371.04453	191.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

372.05126

183.1

[M+Na]+

394.03320

197.1

[M-H]-

370.03670

186.9

[M+NH4]+

389.07780

197.9

[M+K]+

410.00714

191.4

[M+H-H2O]+

354.04124

178.3

[M+HCOO]-

416.04218

190.2

[M+CH3COO]-

430.05783

194.1

[M+Na-2H]-

392.01865

179.9

[M]+

371.04343

191.1

[M]-

371.04453

191.1

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

Schembl1626052

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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