PubChemLite - Chembl218159 (C29H26N2O5S)

Structural Information

Molecular Formula

SMILES

C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5)CO

InChI

InChI=1S/C29H26N2O5S/c32-17-22-18-37-28-24(30-23(33)16-19-10-4-1-5-11-19)27(34)31(28)25(22)29(35)36-26(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,24,26,28,32H,16-18H2,(H,30,33)/t24-,28-/m1/s1

InChIKey

YLOQFPCGJCRAPQ-UFHPHHKVSA-N

Compound name

benzhydryl (6R,7R)-3-(hydroxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-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]+	515.16353	218.9
[M+Na]+	537.14547	218.3
[M-H]-	513.14897	226.5
[M+NH4]+	532.19007	215.8
[M+K]+	553.11941	217.0
[M+H-H2O]+	497.15351	200.5
[M+HCOO]-	559.15445	226.9
[M+CH3COO]-	573.17010	243.7
[M+Na-2H]-	535.13092	216.2
[M]+	514.15570	227.1
[M]-	514.15680	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.16353

218.9

[M+Na]+

537.14547

218.3

[M-H]-

513.14897

226.5

[M+NH4]+

532.19007

215.8

[M+K]+

553.11941

217.0

[M+H-H2O]+

497.15351

200.5

[M+HCOO]-

559.15445

226.9

[M+CH3COO]-

573.17010

243.7

[M+Na-2H]-

535.13092

216.2

[M]+

514.15570

227.1

[M]-

514.15680

227.1

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

Chembl218159

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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