PubChemLite - Bal-30072 (C16H18N6O10S2)

Structural Information

Molecular Formula

SMILES

CC1([C@@H](C(=O)N1OS(=O)(=O)O)NC(=O)/C(=N/OCC2=CC(=O)C(=CN2O)O)/C3=CSC(=N3)N)C

InChI

InChI=1S/C16H18N6O10S2/c1-16(2)12(14(26)22(16)32-34(28,29)30)19-13(25)11(8-6-33-15(17)18-8)20-31-5-7-3-9(23)10(24)4-21(7)27/h3-4,6,12,24,27H,5H2,1-2H3,(H2,17,18)(H,19,25)(H,28,29,30)/b20-11+/t12-/m1/s1

InChIKey

KLFSEZJCLYBFKQ-ZICWZVMQSA-N

Compound name

[(3S)-3-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxopyridin-2-yl)methoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate

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]+	519.05988	217.1
[M+Na]+	541.04182	215.5
[M+NH4]+	536.08642	212.8
[M+K]+	557.01576	216.2
[M-H]-	517.04532	211.2
[M+Na-2H]-	539.02727	215.2
[M]+	518.05205	213.9
[M]-	518.05315	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.05988

217.1

[M+Na]+

541.04182

215.5

[M+NH4]+

536.08642

212.8

[M+K]+

557.01576

216.2

[M-H]-

517.04532

211.2

[M+Na-2H]-

539.02727

215.2

[M]+

518.05205

213.9

[M]-

518.05315

213.9

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

Bal-30072

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe