PubChemLite - Schembl2781768 (C15H19N4O4S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3CN4C=NC=[N+]4C3)C(=O)O)[C@@H](C)O

InChI

InChI=1S/C15H18N4O4S/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)24-9-3-17-5-16-6-18(17)4-9/h5-11,20H,3-4H2,1-2H3/p+1/t7-,8-,10-,11-/m1/s1

InChIKey

MRMBZHPJVKCOMA-YJFSRANCSA-O

Compound name

(4R,5S,6S)-3-[[(6S)-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-yl]sulfanyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic 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]+	352.11998	178.6
[M+Na]+	374.10192	184.3
[M-H]-	350.10542	181.1
[M+NH4]+	369.14652	186.4
[M+K]+	390.07586	179.6
[M+H-H2O]+	334.10996	170.9
[M+HCOO]-	396.11090	185.5
[M+CH3COO]-	410.12655	204.8
[M+Na-2H]-	372.08737	173.7
[M]+	351.11215	189.3
[M]-	351.11325	189.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

352.11998

178.6

[M+Na]+

374.10192

184.3

[M-H]-

350.10542

181.1

[M+NH4]+

369.14652

186.4

[M+K]+

390.07586

179.6

[M+H-H2O]+

334.10996

170.9

[M+HCOO]-

396.11090

185.5

[M+CH3COO]-

410.12655

204.8

[M+Na-2H]-

372.08737

173.7

[M]+

351.11215

189.3

[M]-

351.11325

189.3

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

Schembl2781768

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe