PubChemLite - Diphenylmethyl (6r,7r)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (C20H18N2O3S)

Structural Information

Molecular Formula

SMILES

C1C=C(N2[C@H](S1)[C@@H](C2=O)N)C(=O)OC(C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C20H18N2O3S/c21-16-18(23)22-15(11-12-26-19(16)22)20(24)25-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-11,16-17,19H,12,21H2/t16-,19-/m1/s1

InChIKey

NYYBPASOTOAXQW-VQIMIIECSA-N

Compound name

benzhydryl (6R,7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

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]+	367.11110	181.1
[M+Na]+	389.09304	184.2
[M-H]-	365.09654	188.0
[M+NH4]+	384.13764	185.5
[M+K]+	405.06698	183.0
[M+H-H2O]+	349.10108	165.1
[M+HCOO]-	411.10202	192.6
[M+CH3COO]-	425.11767	218.5
[M+Na-2H]-	387.07849	180.7
[M]+	366.10327	188.7
[M]-	366.10437	188.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.11110

181.1

[M+Na]+

389.09304

184.2

[M-H]-

365.09654

188.0

[M+NH4]+

384.13764

185.5

[M+K]+

405.06698

183.0

[M+H-H2O]+

349.10108

165.1

[M+HCOO]-

411.10202

192.6

[M+CH3COO]-

425.11767

218.5

[M+Na-2H]-

387.07849

180.7

[M]+

366.10327

188.7

[M]-

366.10437

188.7

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

Diphenylmethyl (6r,7r)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe