PubChemLite - Tma-230 (C16H16N2O6S)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@@H]1[C@@H]2N(C1=O)C(=C(S2)C3=CN=CC=C3)C(=O)OCOC(=O)C)O

InChI

InChI=1S/C16H16N2O6S/c1-8(19)11-14(21)18-12(16(22)24-7-23-9(2)20)13(25-15(11)18)10-4-3-5-17-6-10/h3-6,8,11,15,19H,7H2,1-2H3/t8-,11+,15-/m1/s1

InChIKey

SFIPPEJRUGDKRJ-OTDPEBBPSA-N

Compound name

acetyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-pyridin-3-yl-4-thia-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]+	365.08018	179.5
[M+Na]+	387.06212	183.7
[M-H]-	363.06562	182.8
[M+NH4]+	382.10672	184.9
[M+K]+	403.03606	185.1
[M+H-H2O]+	347.07016	166.4
[M+HCOO]-	409.07110	189.6
[M+CH3COO]-	423.08675	213.3
[M+Na-2H]-	385.04757	175.6
[M]+	364.07235	194.1
[M]-	364.07345	194.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.08018

179.5

[M+Na]+

387.06212

183.7

[M-H]-

363.06562

182.8

[M+NH4]+

382.10672

184.9

[M+K]+

403.03606

185.1

[M+H-H2O]+

347.07016

166.4

[M+HCOO]-

409.07110

189.6

[M+CH3COO]-

423.08675

213.3

[M+Na-2H]-

385.04757

175.6

[M]+

364.07235

194.1

[M]-

364.07345

194.1

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

Tma-230

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe