PubChemLite - [(2s,5r)-2-[5-[(4s)-2-amino-4,5-dihydro-1h-imidazol-4-yl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate (C13H17N7O6S)

Structural Information

Molecular Formula

SMILES

C1CC12C[C@H](N3C[C@@H]2N(C3=O)OS(=O)(=O)O)C4=NN=C(O4)[C@@H]5CN=C(N5)N

InChI

InChI=1S/C13H17N7O6S/c14-11-15-4-6(16-11)9-17-18-10(25-9)7-3-13(1-2-13)8-5-19(7)12(21)20(8)26-27(22,23)24/h6-8H,1-5H2,(H3,14,15,16)(H,22,23,24)/t6-,7-,8-/m0/s1

InChIKey

GRRBXZJDEZJMHA-FXQIFTODSA-N

Compound name

[(2S,5R)-2-[5-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-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]+	400.10338	193.8
[M+Na]+	422.08532	204.4
[M-H]-	398.08882	197.2
[M+NH4]+	417.12992	199.0
[M+K]+	438.05926	199.9
[M+H-H2O]+	382.09336	190.6
[M+HCOO]-	444.09430	198.8
[M+CH3COO]-	458.10995	201.1
[M+Na-2H]-	420.07077	192.1
[M]+	399.09555	198.1
[M]-	399.09665	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.10338

193.8

[M+Na]+

422.08532

204.4

[M-H]-

398.08882

197.2

[M+NH4]+

417.12992

199.0

[M+K]+

438.05926

199.9

[M+H-H2O]+

382.09336

190.6

[M+HCOO]-

444.09430

198.8

[M+CH3COO]-

458.10995

201.1

[M+Na-2H]-

420.07077

192.1

[M]+

399.09555

198.1

[M]-

399.09665

198.1

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

[(2s,5r)-2-[5-[(4s)-2-amino-4,5-dihydro-1h-imidazol-4-yl]-1,3,4-oxadiazol-2-yl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe