PubChemLite - Pa-1806 (C19H17N7O10S2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H](C(=O)N1S(=O)(=O)O)NC(=O)/C(=N\OCC2=NC3=CC(=C(C=C3N=C2C(=O)O)O)O)/C4=CSC(=N4)N

InChI

InChI=1S/C19H17N7O10S2/c1-6-13(17(30)26(6)38(33,34)35)24-16(29)14(10-5-37-19(20)23-10)25-36-4-9-15(18(31)32)22-8-3-12(28)11(27)2-7(8)21-9/h2-3,5-6,13,27-28H,4H2,1H3,(H2,20,23)(H,24,29)(H,31,32)(H,33,34,35)/b25-14-/t6-,13+/m1/s1

InChIKey

FAUHVXXXXAHABE-VHLYPECSSA-N

Compound name

3-[[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxymethyl]-6,7-dihydroxyquinoxaline-2-carboxylic acid

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]+	568.05513	226.9
[M+Na]+	590.03707	234.2
[M-H]-	566.04057	222.1
[M+NH4]+	585.08167	228.9
[M+K]+	606.01101	224.4
[M+H-H2O]+	550.04511	210.4
[M+HCOO]-	612.04605	230.6
[M+CH3COO]-	626.06170	252.6
[M+Na-2H]-	588.02252	235.4
[M]+	567.04730	250.7
[M]-	567.04840	250.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.05513

226.9

[M+Na]+

590.03707

234.2

[M-H]-

566.04057

222.1

[M+NH4]+

585.08167

228.9

[M+K]+

606.01101

224.4

[M+H-H2O]+

550.04511

210.4

[M+HCOO]-

612.04605

230.6

[M+CH3COO]-

626.06170

252.6

[M+Na-2H]-

588.02252

235.4

[M]+

567.04730

250.7

[M]-

567.04840

250.7

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

Pa-1806

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe