PubChemLite - Nsc627414 (C10H15N5O6)

Structural Information

Molecular Formula

SMILES

C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=NCC(=O)O)N

InChI

InChI=1S/C10H15N5O6/c11-8(12-1-5(17)18)9-13-3-15(14-9)10-7(20)6(19)4(2-16)21-10/h3-4,6-7,10,16,19-20H,1-2H2,(H2,11,12)(H,17,18)/t4-,6-,7-,10-/m1/s1

InChIKey

XIWIOBWUTPVMOK-KQYNXXCUSA-N

Compound name

2-[[amino-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]methylidene]amino]acetic acid

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]+	302.10951	164.1
[M+Na]+	324.09145	169.4
[M-H]-	300.09495	164.4
[M+NH4]+	319.13605	174.2
[M+K]+	340.06539	168.8
[M+H-H2O]+	284.09949	156.2
[M+HCOO]-	346.10043	180.0
[M+CH3COO]-	360.11608	200.2
[M+Na-2H]-	322.07690	162.3
[M]+	301.10168	162.1
[M]-	301.10278	162.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

302.10951

164.1

[M+Na]+

324.09145

169.4

[M-H]-

300.09495

164.4

[M+NH4]+

319.13605

174.2

[M+K]+

340.06539

168.8

[M+H-H2O]+

284.09949

156.2

[M+HCOO]-

346.10043

180.0

[M+CH3COO]-

360.11608

200.2

[M+Na-2H]-

322.07690

162.3

[M]+

301.10168

162.1

[M]-

301.10278

162.1

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

Nsc627414

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe