PubChemLite - 51818-85-0 (C18H18N2O7S)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)O)SC1)C(=O)O

InChI

InChI=1S/C18H18N2O7S/c1-9(21)27-7-11-8-28-17-12(16(24)20(17)13(11)18(25)26)19-15(23)14(22)10-5-3-2-4-6-10/h2-6,12,14,17,22H,7-8H2,1H3,(H,19,23)(H,25,26)/t12-,14-,17-/m1/s1

InChIKey

CNAGMNMBHMQZPF-SUYBPPKGSA-N

Compound name

(6R,7R)-3-(acetyloxymethyl)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-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]+	407.09075	190.6
[M+Na]+	429.07269	190.6
[M-H]-	405.07619	192.0
[M+NH4]+	424.11729	191.7
[M+K]+	445.04663	192.3
[M+H-H2O]+	389.08073	175.6
[M+HCOO]-	451.08167	197.3
[M+CH3COO]-	465.09732	222.8
[M+Na-2H]-	427.05814	186.7
[M]+	406.08292	200.4
[M]-	406.08402	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.09075

190.6

[M+Na]+

429.07269

190.6

[M-H]-

405.07619

192.0

[M+NH4]+

424.11729

191.7

[M+K]+

445.04663

192.3

[M+H-H2O]+

389.08073

175.6

[M+HCOO]-

451.08167

197.3

[M+CH3COO]-

465.09732

222.8

[M+Na-2H]-

427.05814

186.7

[M]+

406.08292

200.4

[M]-

406.08402

200.4

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

51818-85-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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