(2s,5r,6r)-6-[[(2r)-2-[[2-(ethylamino)ethyl-oxalocarbamoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (C23H29N5O8S)

Structural Information

Molecular Formula

SMILES

CCNCCN(C(=O)C(=O)O)C(=O)N[C@H](C1=CC=CC=C1)C(=O)N[C@H]2[C@@H]3N(C2=O)[C@H](C(S3)(C)C)C(=O)O

InChI

InChI=1S/C23H29N5O8S/c1-4-24-10-11-27(18(31)21(34)35)22(36)26-13(12-8-6-5-7-9-12)16(29)25-14-17(30)28-15(20(32)33)23(2,3)37-19(14)28/h5-9,13-15,19,24H,4,10-11H2,1-3H3,(H,25,29)(H,26,36)(H,32,33)(H,34,35)/t13-,14-,15+,19-/m1/s1

InChIKey

LZRUNADBGURDTR-BKEDOTJMSA-N

Compound name

(2S,5R,6R)-6-[[(2R)-2-[[2-(ethylamino)ethyl-oxalocarbamoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-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]+	536.180976	231.6
[M+Na]+	558.162918	225.4
[M-H]-	534.166424	233.0
[M+NH4]+	553.207523	229.9
[M+K]+	574.136858	230.6
[M+H-H2O]+	518.170960	216.8
[M+HCOO]-	580.171901	238.2
[M+CH3COO]-	594.187551	255.9
[M+Na-2H]-	556.148366	224.8
[M]+	535.17315142	241.2
[M]-	535.17424858	241.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.180976

231.6

[M+Na]+

558.162918

225.4

[M-H]-

534.166424

233.0

[M+NH4]+

553.207523

229.9

[M+K]+

574.136858

230.6

[M+H-H2O]+

518.170960

216.8

[M+HCOO]-

580.171901

238.2

[M+CH3COO]-

594.187551

255.9

[M+Na-2H]-

556.148366

224.8

[M]+

535.17315142

241.2

[M]-

535.17424858

241.2

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

(2s,5r,6r)-6-[[(2r)-2-[[2-(ethylamino)ethyl-oxalocarbamoyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe