PubChemLite - (6r,7r)-7-[[(5r)-5-amino-5-carboxypentanoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (C15H20N4O8S)

Structural Information

Molecular Formula

SMILES

C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)C(=O)O)COC(=O)N

InChI

InChI=1S/C15H20N4O8S/c16-7(13(22)23)2-1-3-8(20)18-9-11(21)19-10(14(24)25)6(4-27-15(17)26)5-28-12(9)19/h7,9,12H,1-5,16H2,(H2,17,26)(H,18,20)(H,22,23)(H,24,25)/t7-,9-,12-/m1/s1

InChIKey

LSRDVUINCBDNAZ-JWKOBGCHSA-N

Compound name

(6R,7R)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-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]+	417.10748	196.7
[M+Na]+	439.08942	193.3
[M-H]-	415.09292	193.2
[M+NH4]+	434.13402	195.7
[M+K]+	455.06336	196.8
[M+H-H2O]+	399.09746	180.8
[M+HCOO]-	461.09840	202.2
[M+CH3COO]-	475.11405	230.9
[M+Na-2H]-	437.07487	189.5
[M]+	416.09965	203.8
[M]-	416.10075	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.10748

196.7

[M+Na]+

439.08942

193.3

[M-H]-

415.09292

193.2

[M+NH4]+

434.13402

195.7

[M+K]+

455.06336

196.8

[M+H-H2O]+

399.09746

180.8

[M+HCOO]-

461.09840

202.2

[M+CH3COO]-

475.11405

230.9

[M+Na-2H]-

437.07487

189.5

[M]+

416.09965

203.8

[M]-

416.10075

203.8

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

(6r,7r)-7-[[(5r)-5-amino-5-carboxypentanoyl]amino]-3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe