PubChemLite - Nsc686366 (C20H24N2O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(CCCOC2C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O)C=C1

InChI

InChI=1S/C20H24N2O5S/c1-10-6-7-11-5-4-8-27-14(12(11)9-10)16(23)21-13-17(24)22-15(19(25)26)20(2,3)28-18(13)22/h6-7,9,13-15,18H,4-5,8H2,1-3H3,(H,21,23)(H,25,26)

InChIKey

KETCYJKTEWZXTF-UHFFFAOYSA-N

Compound name

3,3-dimethyl-6-[(8-methyl-1,3,4,5-tetrahydro-2-benzoxepine-1-carbonyl)amino]-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]+	405.14788	194.1
[M+Na]+	427.12982	195.9
[M-H]-	403.13332	200.3
[M+NH4]+	422.17442	200.2
[M+K]+	443.10376	199.7
[M+H-H2O]+	387.13786	183.9
[M+HCOO]-	449.13880	200.3
[M+CH3COO]-	463.15445	225.5
[M+Na-2H]-	425.11527	190.7
[M]+	404.14005	200.9
[M]-	404.14115	200.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.14788

194.1

[M+Na]+

427.12982

195.9

[M-H]-

403.13332

200.3

[M+NH4]+

422.17442

200.2

[M+K]+

443.10376

199.7

[M+H-H2O]+

387.13786

183.9

[M+HCOO]-

449.13880

200.3

[M+CH3COO]-

463.15445

225.5

[M+Na-2H]-

425.11527

190.7

[M]+

404.14005

200.9

[M]-

404.14115

200.9

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

Nsc686366

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe