PubChemLite - Oa-6129c (C20H31N3O11S2)

Structural Information

Molecular Formula

SMILES

CC(C1C2CC(=C(N2C1=O)C(=O)O)SCCNC(=O)CCNC(=O)C(C(C)(C)CO)O)OS(=O)(=O)O

InChI

InChI=1S/C20H31N3O11S2/c1-10(34-36(31,32)33)14-11-8-12(15(19(29)30)23(11)18(14)28)35-7-6-21-13(25)4-5-22-17(27)16(26)20(2,3)9-24/h10-11,14,16,24,26H,4-9H2,1-3H3,(H,21,25)(H,22,27)(H,29,30)(H,31,32,33)

InChIKey

GRWWKENHBQJAML-UHFFFAOYSA-N

Compound name

3-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethylsulfanyl]-7-oxo-6-(1-sulfooxyethyl)-1-azabicyclo[3.2.0]hept-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]+	554.14728	229.1
[M+Na]+	576.12922	220.8
[M+NH4]+	571.17382	232.3
[M+K]+	592.10316	225.5
[M-H]-	552.13272	217.1
[M+Na-2H]-	574.11467	218.4
[M]+	553.13945	222.9
[M]-	553.14055	222.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

554.14728

229.1

[M+Na]+

576.12922

220.8

[M+NH4]+

571.17382

232.3

[M+K]+

592.10316

225.5

[M-H]-

552.13272

217.1

[M+Na-2H]-

574.11467

218.4

[M]+

553.13945

222.9

[M]-

553.14055

222.9

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

Oa-6129c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe