PubChemLite - Nsc687544 (C27H22N2O5S2)

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)C=O

InChI

InChI=1S/C27H22N2O5S2/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/h1-13,15,22,24,26H,14,16H2,(H,28,31)

InChIKey

LIRKLXABCCGOPK-UHFFFAOYSA-N

Compound name

benzhydryl 3-formyl-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]+	519.10428	215.5
[M+Na]+	541.08622	215.9
[M-H]-	517.08972	224.6
[M+NH4]+	536.13082	215.3
[M+K]+	557.06016	214.2
[M+H-H2O]+	501.09426	199.6
[M+HCOO]-	563.09520	221.8
[M+CH3COO]-	577.11085	242.4
[M+Na-2H]-	539.07167	211.4
[M]+	518.09645	226.4
[M]-	518.09755	226.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.10428

215.5

[M+Na]+

541.08622

215.9

[M-H]-

517.08972

224.6

[M+NH4]+

536.13082

215.3

[M+K]+

557.06016

214.2

[M+H-H2O]+

501.09426

199.6

[M+HCOO]-

563.09520

221.8

[M+CH3COO]-

577.11085

242.4

[M+Na-2H]-

539.07167

211.4

[M]+

518.09645

226.4

[M]-

518.09755

226.4

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

Nsc687544

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe