PubChemLite - Nsc687543 (C27H24N2O5S2)

Structural Information

Molecular Formula

SMILES

C1C(=C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CS3)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5)CO

InChI

InChI=1S/C27H24N2O5S2/c30-15-19-16-36-26-22(28-21(31)14-20-12-7-13-35-20)25(32)29(26)23(19)27(33)34-24(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-13,22,24,26,30H,14-16H2,(H,28,31)

InChIKey

BJSRJSIBEOXZBR-UHFFFAOYSA-N

Compound name

benzhydryl 3-(hydroxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)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]+	521.11998	214.6
[M+Na]+	543.10192	214.2
[M-H]-	519.10542	222.3
[M+NH4]+	538.14652	213.7
[M+K]+	559.07586	212.5
[M+H-H2O]+	503.10996	199.0
[M+HCOO]-	565.11090	219.3
[M+CH3COO]-	579.12655	241.0
[M+Na-2H]-	541.08737	210.4
[M]+	520.11215	224.6
[M]-	520.11325	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.11998

214.6

[M+Na]+

543.10192

214.2

[M-H]-

519.10542

222.3

[M+NH4]+

538.14652

213.7

[M+K]+

559.07586

212.5

[M+H-H2O]+

503.10996

199.0

[M+HCOO]-

565.11090

219.3

[M+CH3COO]-

579.12655

241.0

[M+Na-2H]-

541.08737

210.4

[M]+

520.11215

224.6

[M]-

520.11325

224.6

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

Nsc687543

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe