PubChemLite - 51762-51-7 (C28H26N2O5S)

Structural Information

Molecular Formula

SMILES

C1C(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5)O

InChI

InChI=1S/C28H26N2O5S/c31-21-17-36-27-23(29-22(32)16-18-10-4-1-5-11-18)26(33)30(27)24(21)28(34)35-25(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21,23-25,27,31H,16-17H2,(H,29,32)

InChIKey

JSNDVKXNQUBARH-UHFFFAOYSA-N

Compound name

benzhydryl 3-hydroxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-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]+	503.16353	214.4
[M+Na]+	525.14547	213.4
[M-H]-	501.14897	221.9
[M+NH4]+	520.19007	211.8
[M+K]+	541.11941	212.4
[M+H-H2O]+	485.15351	196.4
[M+HCOO]-	547.15445	221.5
[M+CH3COO]-	561.17010	241.4
[M+Na-2H]-	523.13092	211.5
[M]+	502.15570	221.2
[M]-	502.15680	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.16353

214.4

[M+Na]+

525.14547

213.4

[M-H]-

501.14897

221.9

[M+NH4]+

520.19007

211.8

[M+K]+

541.11941

212.4

[M+H-H2O]+

485.15351

196.4

[M+HCOO]-

547.15445

221.5

[M+CH3COO]-

561.17010

241.4

[M+Na-2H]-

523.13092

211.5

[M]+

502.15570

221.2

[M]-

502.15680

221.2

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

51762-51-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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