PubChemLite - 60947-78-6 (C19H22N2O7S)

Structural Information

Molecular Formula

SMILES

CC1(C(N2C(S1)C(C2=O)NC(=O)CC(C3=CC=C(C=C3)OC)C(=O)O)C(=O)O)C

InChI

InChI=1S/C19H22N2O7S/c1-19(2)14(18(26)27)21-15(23)13(16(21)29-19)20-12(22)8-11(17(24)25)9-4-6-10(28-3)7-5-9/h4-7,11,13-14,16H,8H2,1-3H3,(H,20,22)(H,24,25)(H,26,27)

InChIKey

DWZNTCDWTSXAPS-UHFFFAOYSA-N

Compound name

6-[[3-carboxy-3-(4-methoxyphenyl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-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]+	423.12206	198.2
[M+Na]+	445.10400	198.9
[M-H]-	421.10750	200.3
[M+NH4]+	440.14860	202.7
[M+K]+	461.07794	200.7
[M+H-H2O]+	405.11204	186.4
[M+HCOO]-	467.11298	205.1
[M+CH3COO]-	481.12863	226.6
[M+Na-2H]-	443.08945	192.6
[M]+	422.11423	210.2
[M]-	422.11533	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.12206

198.2

[M+Na]+

445.10400

198.9

[M-H]-

421.10750

200.3

[M+NH4]+

440.14860

202.7

[M+K]+

461.07794

200.7

[M+H-H2O]+

405.11204

186.4

[M+HCOO]-

467.11298

205.1

[M+CH3COO]-

481.12863

226.6

[M+Na-2H]-

443.08945

192.6

[M]+

422.11423

210.2

[M]-

422.11533

210.2

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

60947-78-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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