PubChemLite - 164932-83-6 (C12H17N7O5)

Structural Information

Molecular Formula

SMILES

C1=NC(=C2C(=C(N(C2=N1)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NN)C(=O)N)N

InChI

InChI=1S/C12H17N7O5/c13-8-4-5(9(14)23)11(18-15)19(10(4)17-2-16-8)12-7(22)6(21)3(1-20)24-12/h2-3,6-7,12,18,20-22H,1,15H2,(H2,14,23)(H2,13,16,17)/t3-,6-,7-,12-/m1/s1

InChIKey

XCAQHWQRKUEFKS-OHOOMVFDSA-N

Compound name

4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydrazinylpyrrolo[2,3-d]pyrimidine-5-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]+	340.13640	173.1
[M+Na]+	362.11834	180.8
[M-H]-	338.12184	175.2
[M+NH4]+	357.16294	182.5
[M+K]+	378.09228	178.4
[M+H-H2O]+	322.12638	165.4
[M+HCOO]-	384.12732	190.8
[M+CH3COO]-	398.14297	216.9
[M+Na-2H]-	360.10379	172.6
[M]+	339.12857	170.6
[M]-	339.12967	170.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

340.13640

173.1

[M+Na]+

362.11834

180.8

[M-H]-

338.12184

175.2

[M+NH4]+

357.16294

182.5

[M+K]+

378.09228

178.4

[M+H-H2O]+

322.12638

165.4

[M+HCOO]-

384.12732

190.8

[M+CH3COO]-

398.14297

216.9

[M+Na-2H]-

360.10379

172.6

[M]+

339.12857

170.6

[M]-

339.12967

170.6

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

164932-83-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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