PubChemLite - Antibiotic oa 6129a (C20H31N3O7S)

Structural Information

Molecular Formula

SMILES

CC[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O

InChI

InChI=1S/C20H31N3O7S/c1-4-11-12-9-13(15(19(29)30)23(12)18(11)28)31-8-7-21-14(25)5-6-22-17(27)16(26)20(2,3)10-24/h11-12,16,24,26H,4-10H2,1-3H3,(H,21,25)(H,22,27)(H,29,30)/t11-,12-,16+/m1/s1

InChIKey

AWQOXZYWBFPMRH-HSMVNMDESA-N

Compound name

(5R,6R)-3-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-6-ethyl-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]+	458.19554	214.5
[M+Na]+	480.17748	211.0
[M-H]-	456.18098	211.0
[M+NH4]+	475.22208	214.6
[M+K]+	496.15142	212.6
[M+H-H2O]+	440.18552	200.9
[M+HCOO]-	502.18646	218.6
[M+CH3COO]-	516.20211	234.9
[M+Na-2H]-	478.16293	207.0
[M]+	457.18771	225.8
[M]-	457.18881	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.19554

214.5

[M+Na]+

480.17748

211.0

[M-H]-

456.18098

211.0

[M+NH4]+

475.22208

214.6

[M+K]+

496.15142

212.6

[M+H-H2O]+

440.18552

200.9

[M+HCOO]-

502.18646

218.6

[M+CH3COO]-

516.20211

234.9

[M+Na-2H]-

478.16293

207.0

[M]+

457.18771

225.8

[M]-

457.18881

225.8

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

Antibiotic oa 6129a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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