Indolizomycin (C17H23NO2)

Structural Information

Molecular Formula

SMILES

C/C=C(\C)/C=C/C=C/[C@H]1[C@@H]2C[C@@H]2[C@]3(N1CC[C@@H]4[C@H]3O4)O

InChI

InChI=1S/C17H23NO2/c1-3-11(2)6-4-5-7-14-12-10-13(12)17(19)16-15(20-16)8-9-18(14)17/h3-7,12-16,19H,8-10H2,1-2H3/b6-4+,7-5+,11-3+/t12-,13+,14+,15-,16-,17+/m1/s1

InChIKey

HLRLKFALZVILBO-HRYKOHBRSA-N

Compound name

(1S,2R,4R,8S,9R,11S)-8-[(1E,3E,5E)-5-methylhepta-1,3,5-trienyl]-3-oxa-7-azatetracyclo[5.4.0.02,4.09,11]undecan-1-ol

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]+	274.180156	179.5
[M+Na]+	296.162098	187.2
[M-H]-	272.165604	183.0
[M+NH4]+	291.206703	187.9
[M+K]+	312.136038	182.5
[M+H-H2O]+	256.170140	174.6
[M+HCOO]-	318.171081	188.0
[M+CH3COO]-	332.186731	186.7
[M+Na-2H]-	294.147546	179.1
[M]+	273.17233142	182.9
[M]-	273.17342858	182.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

274.180156

179.5

[M+Na]+

296.162098

187.2

[M-H]-

272.165604

183.0

[M+NH4]+

291.206703

187.9

[M+K]+

312.136038

182.5

[M+H-H2O]+

256.170140

174.6

[M+HCOO]-

318.171081

188.0

[M+CH3COO]-

332.186731

186.7

[M+Na-2H]-

294.147546

179.1

[M]+

273.17233142

182.9

[M]-

273.17342858

182.9

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

Indolizomycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe