PubChemLite - Flueggenine e (C23H27N3O2)

Structural Information

Molecular Formula

SMILES

CN(CCC1=CNC2=CC=CC=C21)[C@@H]3CC4=CC(=O)O[C@@]45C[C@@H]3N6[C@@H]5CCC6

InChI

InChI=1S/C23H27N3O2/c1-25(10-8-15-14-24-18-6-3-2-5-17(15)18)19-11-16-12-22(27)28-23(16)13-20(19)26-9-4-7-21(23)26/h2-3,5-6,12,14,19-21,24H,4,7-11,13H2,1H3/t19-,20+,21-,23+/m1/s1

InChIKey

DCBYBXFIICKJPA-SRUXOGRHSA-N

Compound name

(1S,7R,8S,13R)-7-[2-(1H-indol-3-yl)ethyl-methylamino]-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradec-4-en-3-one

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]+	378.21761	186.0
[M+Na]+	400.19955	192.5
[M-H]-	376.20305	194.3
[M+NH4]+	395.24415	206.5
[M+K]+	416.17349	188.1
[M+H-H2O]+	360.20759	179.9
[M+HCOO]-	422.20853	200.9
[M+CH3COO]-	436.22418	195.9
[M+Na-2H]-	398.18500	182.9
[M]+	377.20978	187.4
[M]-	377.21088	187.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

378.21761

186.0

[M+Na]+

400.19955

192.5

[M-H]-

376.20305

194.3

[M+NH4]+

395.24415

206.5

[M+K]+

416.17349

188.1

[M+H-H2O]+

360.20759

179.9

[M+HCOO]-

422.20853

200.9

[M+CH3COO]-

436.22418

195.9

[M+Na-2H]-

398.18500

182.9

[M]+

377.20978

187.4

[M]-

377.21088

187.4

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

Flueggenine e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe