PubChemLite - Decarbamoylgonyautoxin iii (C9H16N6O7S)

Structural Information

Molecular Formula

SMILES

C1C(C(C23N1C(=NC(C2N=C(N3)N)CO)N)(O)O)OS(=O)(=O)O

InChI

InChI=1S/C9H16N6O7S/c10-6-13-5-3(2-16)12-7(11)15-1-4(22-23(19,20)21)9(17,18)8(5,15)14-6/h3-5,16-18H,1-2H2,(H2,11,12)(H3,10,13,14)(H,19,20,21)

InChIKey

AJLCXXKDNUGKKH-UHFFFAOYSA-N

Compound name

[2,6-diamino-10,10-dihydroxy-4-(hydroxymethyl)-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] hydrogen sulfate

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]+	353.08738	169.1
[M+Na]+	375.06932	176.9
[M-H]-	351.07282	163.7
[M+NH4]+	370.11392	182.0
[M+K]+	391.04326	174.1
[M+H-H2O]+	335.07736	166.5
[M+HCOO]-	397.07830	174.0
[M+CH3COO]-	411.09395	202.4
[M+Na-2H]-	373.05477	173.7
[M]+	352.07955	168.0
[M]-	352.08065	168.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.08738

169.1

[M+Na]+

375.06932

176.9

[M-H]-

351.07282

163.7

[M+NH4]+

370.11392

182.0

[M+K]+

391.04326

174.1

[M+H-H2O]+

335.07736

166.5

[M+HCOO]-

397.07830

174.0

[M+CH3COO]-

411.09395

202.4

[M+Na-2H]-

373.05477

173.7

[M]+

352.07955

168.0

[M]-

352.08065

168.0

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

Decarbamoylgonyautoxin iii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe