PubChemLite - Nsc637531 (C12H18N5O6)

Structural Information

Molecular Formula

SMILES

C1=[N+](C2=C(N1CCO)C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

InChI

InChI=1S/C12H17N5O6/c13-12-14-9-6(10(22)15-12)16(1-2-18)4-17(9)11-8(21)7(20)5(3-19)23-11/h4-5,7-8,11,18-21H,1-3H2,(H2-,13,14,15,22)/p+1/t5-,7-,8-,11-/m1/s1

InChIKey

YPMRJQYICZGMGV-IOSLPCCCSA-O

Compound name

2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-(2-hydroxyethyl)-1H-purin-9-ium-6-one

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]+	329.13298	172.2
[M+Na]+	351.11492	181.4
[M-H]-	327.11842	171.2
[M+NH4]+	346.15952	180.6
[M+K]+	367.08886	171.7
[M+H-H2O]+	311.12296	167.7
[M+HCOO]-	373.12390	184.5
[M+CH3COO]-	387.13955	193.3
[M+Na-2H]-	349.10037	174.6
[M]+	328.12515	170.9
[M]-	328.12625	170.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

329.13298

172.2

[M+Na]+

351.11492

181.4

[M-H]-

327.11842

171.2

[M+NH4]+

346.15952

180.6

[M+K]+

367.08886

171.7

[M+H-H2O]+

311.12296

167.7

[M+HCOO]-

373.12390

184.5

[M+CH3COO]-

387.13955

193.3

[M+Na-2H]-

349.10037

174.6

[M]+

328.12515

170.9

[M]-

328.12625

170.9

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

Nsc637531

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe