PubChemLite - Antibiotic oa 6129b(sub 1) (C20H31N3O8S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H31N3O8S/c1-10(25)14-11-8-12(15(19(30)31)23(11)18(14)29)32-7-6-21-13(26)4-5-22-17(28)16(27)20(2,3)9-24/h10-11,14,16,24-25,27H,4-9H2,1-3H3,(H,21,26)(H,22,28)(H,30,31)

InChIKey

HNLNYXRYILRJHY-UHFFFAOYSA-N

Compound name

3-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-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]+	474.19048	217.6
[M+Na]+	496.17242	212.7
[M-H]-	472.17592	212.7
[M+NH4]+	491.21702	216.0
[M+K]+	512.14636	215.3
[M+H-H2O]+	456.18046	204.1
[M+HCOO]-	518.18140	219.4
[M+CH3COO]-	532.19705	236.3
[M+Na-2H]-	494.15787	209.2
[M]+	473.18265	227.8
[M]-	473.18375	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.19048

217.6

[M+Na]+

496.17242

212.7

[M-H]-

472.17592

212.7

[M+NH4]+

491.21702

216.0

[M+K]+

512.14636

215.3

[M+H-H2O]+

456.18046

204.1

[M+HCOO]-

518.18140

219.4

[M+CH3COO]-

532.19705

236.3

[M+Na-2H]-

494.15787

209.2

[M]+

473.18265

227.8

[M]-

473.18375

227.8

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

Antibiotic oa 6129b(sub 1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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