Vl8a7me6x8 (C16H19N3O4S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3CC4=NC=CN4C3)C(=O)O)[C@@H](C)O

InChI

InChI=1S/C16H19N3O4S/c1-7-12-11(8(2)20)15(21)19(12)13(16(22)23)14(7)24-9-5-10-17-3-4-18(10)6-9/h3-4,7-9,11-12,20H,5-6H2,1-2H3,(H,22,23)/t7-,8-,9+,11-,12-/m1/s1

InChIKey

SYFIHQJVKJGGGB-SXLYUPOASA-N

Compound name

(4R,5S,6S)-3-[[(6S)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-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]+	350.116896	180.5
[M+Na]+	372.098838	186.3
[M-H]-	348.102344	183.8
[M+NH4]+	367.143443	190.0
[M+K]+	388.072778	186.5
[M+H-H2O]+	332.106880	171.1
[M+HCOO]-	394.107821	188.6
[M+CH3COO]-	408.123471	211.8
[M+Na-2H]-	370.084286	172.3
[M]+	349.10907142	193.0
[M]-	349.11016858	193.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

350.116896

180.5

[M+Na]+

372.098838

186.3

[M-H]-

348.102344

183.8

[M+NH4]+

367.143443

190.0

[M+K]+

388.072778

186.5

[M+H-H2O]+

332.106880

171.1

[M+HCOO]-

394.107821

188.6

[M+CH3COO]-

408.123471

211.8

[M+Na-2H]-

370.084286

172.3

[M]+

349.10907142

193.0

[M]-

349.11016858

193.0

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

Vl8a7me6x8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe