PubChemLite - Antibiotic ka 3093 (C23H31NO12)

Structural Information

Molecular Formula

SMILES

C/C(=C\C1=CC(=C(C=C1)OC2C(C(C(O2)C(=O)C)O)O)O)/C(=O)NC3C(C(C(C(C3O)O)OC)O)O

InChI

InChI=1S/C23H31NO12/c1-8(22(33)24-13-14(27)16(29)21(34-3)17(30)15(13)28)6-10-4-5-12(11(26)7-10)35-23-19(32)18(31)20(36-23)9(2)25/h4-7,13-21,23,26-32H,1-3H3,(H,24,33)/b8-6+

InChIKey

LFHKNMMEABAJBZ-SOFGYWHQSA-N

Compound name

(E)-3-[4-(5-acetyl-3,4-dihydroxyoxolan-2-yl)oxy-3-hydroxyphenyl]-2-methyl-N-(2,3,5,6-tetrahydroxy-4-methoxycyclohexyl)prop-2-enamide

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]+	514.19191	213.6
[M+Na]+	536.17385	214.1
[M-H]-	512.17735	214.8
[M+NH4]+	531.21845	215.0
[M+K]+	552.14779	215.1
[M+H-H2O]+	496.18189	207.1
[M+HCOO]-	558.18283	218.4
[M+CH3COO]-	572.19848	240.1
[M+Na-2H]-	534.15930	240.6
[M]+	513.18408	228.2
[M]-	513.18518	228.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.19191

213.6

[M+Na]+

536.17385

214.1

[M-H]-

512.17735

214.8

[M+NH4]+

531.21845

215.0

[M+K]+

552.14779

215.1

[M+H-H2O]+

496.18189

207.1

[M+HCOO]-

558.18283

218.4

[M+CH3COO]-

572.19848

240.1

[M+Na-2H]-

534.15930

240.6

[M]+

513.18408

228.2

[M]-

513.18518

228.2

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

Antibiotic ka 3093

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe