PubChemLite - Chembl396335 (C23H21NO6)

Structural Information

Molecular Formula

SMILES

CC1(OC(=O)C2([C@H](CC(=O)C[C@H]2C3=CNC4=CC=CC=C43)C5=CC=CO5)C(=O)O1)C

InChI

InChI=1S/C23H21NO6/c1-22(2)29-20(26)23(21(27)30-22)16(15-12-24-18-7-4-3-6-14(15)18)10-13(25)11-17(23)19-8-5-9-28-19/h3-9,12,16-17,24H,10-11H2,1-2H3/t16-,17+/m0/s1

InChIKey

DWXZCSYIKGHLGD-DLBZAZTESA-N

Compound name

(7S,11S)-7-(furan-2-yl)-11-(1H-indol-3-yl)-3,3-dimethyl-2,4-dioxaspiro[5.5]undecane-1,5,9-trione

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]+	408.14418	192.2
[M+Na]+	430.12612	202.0
[M-H]-	406.12962	205.3
[M+NH4]+	425.17072	205.5
[M+K]+	446.10006	200.1
[M+H-H2O]+	390.13416	185.6
[M+HCOO]-	452.13510	206.1
[M+CH3COO]-	466.15075	203.1
[M+Na-2H]-	428.11157	192.6
[M]+	407.13635	193.7
[M]-	407.13745	193.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

408.14418

192.2

[M+Na]+

430.12612

202.0

[M-H]-

406.12962

205.3

[M+NH4]+

425.17072

205.5

[M+K]+

446.10006

200.1

[M+H-H2O]+

390.13416

185.6

[M+HCOO]-

452.13510

206.1

[M+CH3COO]-

466.15075

203.1

[M+Na-2H]-

428.11157

192.6

[M]+

407.13635

193.7

[M]-

407.13745

193.7

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

Chembl396335

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe