PubChemLite - Ro 413399 (C24H30N8O7S2)

Structural Information

Molecular Formula

SMILES

CC/C=C(/COC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N/OC)/C3=CSC(=N3)N)CN=[N+]=[N-])\C(=O)OCC(C)C

InChI

InChI=1S/C24H30N8O7S2/c1-5-6-13(22(35)38-8-12(2)3)9-39-23(36)18-14(7-27-31-26)10-40-21-17(20(34)32(18)21)29-19(33)16(30-37-4)15-11-41-24(25)28-15/h6,11-12,17,21H,5,7-10H2,1-4H3,(H2,25,28)(H,29,33)/b13-6-,30-16+/t17-,21-/m1/s1

InChIKey

FHPWLEQQFDSPCU-SVEZEBCVSA-N

Compound name

[(Z)-2-(2-methylpropoxycarbonyl)pent-2-enyl] (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(azidomethyl)-8-oxo-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]+	607.17518	241.3
[M+Na]+	629.15712	232.4
[M-H]-	605.16062	244.1
[M+NH4]+	624.20172	234.7
[M+K]+	645.13106	230.3
[M+H-H2O]+	589.16516	225.6
[M+HCOO]-	651.16610	248.3
[M+CH3COO]-	665.18175	267.1
[M+Na-2H]-	627.14257	238.7
[M]+	606.16735	249.3
[M]-	606.16845	249.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.17518

241.3

[M+Na]+

629.15712

232.4

[M-H]-

605.16062

244.1

[M+NH4]+

624.20172

234.7

[M+K]+

645.13106

230.3

[M+H-H2O]+

589.16516

225.6

[M+HCOO]-

651.16610

248.3

[M+CH3COO]-

665.18175

267.1

[M+Na-2H]-

627.14257

238.7

[M]+

606.16735

249.3

[M]-

606.16845

249.3

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

Ro 413399

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe