PubChemLite - N-sulfocarbamoylgonyautoxin-4 (C10H17N7O12S2)

Structural Information

Molecular Formula

SMILES

C1[C@@H](C([C@@]23N1C(=N)N([C@H]([C@@H]2N=C(N3)N)COC(=O)NS(=O)(=O)O)O)(O)O)OS(=O)(=O)O

InChI

InChI=1S/C10H17N7O12S2/c11-6-13-5-3(2-28-8(18)15-30(22,23)24)17(21)7(12)16-1-4(29-31(25,26)27)10(19,20)9(5,16)14-6/h3-5,12,19-21H,1-2H2,(H,15,18)(H3,11,13,14)(H,22,23,24)(H,25,26,27)/t3-,4-,5-,9-/m0/s1

InChIKey

HUDHMIUZDXZZRC-LJRZAWCWSA-N

Compound name

[(3aS,4R,9S,10aS)-2-amino-5,10,10-trihydroxy-6-imino-9-sulfooxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methoxycarbonylsulfamic 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]+	492.04494	181.2
[M+Na]+	514.02688	185.6
[M-H]-	490.03038	172.9
[M+NH4]+	509.07148	181.3
[M+K]+	530.00082	183.2
[M+H-H2O]+	474.03492	167.5
[M+HCOO]-	536.03586	184.0
[M+CH3COO]-	550.05151	189.0
[M+Na-2H]-	512.01233	185.9
[M]+	491.03711	188.0
[M]-	491.03821	188.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.04494

181.2

[M+Na]+

514.02688

185.6

[M-H]-

490.03038

172.9

[M+NH4]+

509.07148

181.3

[M+K]+

530.00082

183.2

[M+H-H2O]+

474.03492

167.5

[M+HCOO]-

536.03586

184.0

[M+CH3COO]-

550.05151

189.0

[M+Na-2H]-

512.01233

185.9

[M]+

491.03711

188.0

[M]-

491.03821

188.0

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

N-sulfocarbamoylgonyautoxin-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe