PubChemLite - Schembl5989407 (C11H13N5O6)

Structural Information

Molecular Formula

SMILES

C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C(=O)NC(=NC2=O)N

InChI

InChI=1S/C11H13N5O6/c12-11-14-8(20)4-5(9(21)15-11)16(2-13-4)10-7(19)6(18)3(1-17)22-10/h2-3,6-7,10,17-19H,1H2,(H3,12,14,15,20,21)/t3-,6-,7-,10-/m1/s1

InChIKey

PQXXNVVBWVRCCL-KAFVXXCXSA-N

Compound name

6-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione

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]+	312.09386	170.1
[M+Na]+	334.07580	179.6
[M-H]-	310.07930	172.0
[M+NH4]+	329.12040	179.4
[M+K]+	350.04974	180.7
[M+H-H2O]+	294.08384	160.7
[M+HCOO]-	356.08478	184.3
[M+CH3COO]-	370.10043	179.5
[M+Na-2H]-	332.06125	169.2
[M]+	311.08603	167.7
[M]-	311.08713	167.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

312.09386

170.1

[M+Na]+

334.07580

179.6

[M-H]-

310.07930

172.0

[M+NH4]+

329.12040

179.4

[M+K]+

350.04974

180.7

[M+H-H2O]+

294.08384

160.7

[M+HCOO]-

356.08478

184.3

[M+CH3COO]-

370.10043

179.5

[M+Na-2H]-

332.06125

169.2

[M]+

311.08603

167.7

[M]-

311.08713

167.7

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

Schembl5989407

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe