PubChemLite - O-formylcefamandole (C19H18N6O6S2)

Structural Information

Molecular Formula

SMILES

CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)[C@@H](C4=CC=CC=C4)OC=O)SC2)C(=O)O

InChI

InChI=1S/C19H18N6O6S2/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30)/t12-,14-,17-/m1/s1

InChIKey

RRJHESVQVSRQEX-SUYBPPKGSA-N

Compound name

(6R,7R)-7-[[(2R)-2-formyloxy-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-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]+	491.08022	203.6
[M+Na]+	513.06216	205.5
[M-H]-	489.06566	204.7
[M+NH4]+	508.10676	199.3
[M+K]+	529.03610	204.3
[M+H-H2O]+	473.07020	188.1
[M+HCOO]-	535.07114	204.9
[M+CH3COO]-	549.08679	236.5
[M+Na-2H]-	511.04761	199.8
[M]+	490.07239	215.9
[M]-	490.07349	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.08022

203.6

[M+Na]+

513.06216

205.5

[M-H]-

489.06566

204.7

[M+NH4]+

508.10676

199.3

[M+K]+

529.03610

204.3

[M+H-H2O]+

473.07020

188.1

[M+HCOO]-

535.07114

204.9

[M+CH3COO]-

549.08679

236.5

[M+Na-2H]-

511.04761

199.8

[M]+

490.07239

215.9

[M]-

490.07349

215.9

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

O-formylcefamandole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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