PubChemLite - Antibiotic ps 7 trityl ester (C32H30N2O4S)

Structural Information

Molecular Formula

SMILES

CCC1C2CC(=C(N2C1=O)C(=O)OC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)S/C=C/NC(=O)C

InChI

InChI=1S/C32H30N2O4S/c1-3-26-27-21-28(39-20-19-33-22(2)35)29(34(27)30(26)36)31(37)38-32(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-20,26-27H,3,21H2,1-2H3,(H,33,35)/b20-19+

InChIKey

MBOMUIAGSQENJC-FMQUCBEESA-N

Compound name

trityl 3-[(E)-2-acetamidoethenyl]sulfanyl-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-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]+	539.19988	232.1
[M+Na]+	561.18182	233.1
[M-H]-	537.18532	242.1
[M+NH4]+	556.22642	231.3
[M+K]+	577.15576	230.4
[M+H-H2O]+	521.18986	215.4
[M+HCOO]-	583.19080	242.5
[M+CH3COO]-	597.20645	249.3
[M+Na-2H]-	559.16727	228.1
[M]+	538.19205	243.5
[M]-	538.19315	243.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.19988

232.1

[M+Na]+

561.18182

233.1

[M-H]-

537.18532

242.1

[M+NH4]+

556.22642

231.3

[M+K]+

577.15576

230.4

[M+H-H2O]+

521.18986

215.4

[M+HCOO]-

583.19080

242.5

[M+CH3COO]-

597.20645

249.3

[M+Na-2H]-

559.16727

228.1

[M]+

538.19205

243.5

[M]-

538.19315

243.5

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

Antibiotic ps 7 trityl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe