Chembl394249 (C23H24O8)

Structural Information

Molecular Formula

SMILES

CC1(OC(=O)C2([C@@H](CC(=O)C[C@@H]2C3=CC=CO3)C4=C(C(=CC=C4)OC)OC)C(=O)O1)C

InChI

InChI=1S/C23H24O8/c1-22(2)30-20(25)23(21(26)31-22)15(14-7-5-8-18(27-3)19(14)28-4)11-13(24)12-16(23)17-9-6-10-29-17/h5-10,15-16H,11-12H2,1-4H3/t15-,16+/m0/s1

InChIKey

QFMNPOYGLSNUKV-JKSUJKDBSA-N

Compound name

(7S,11S)-7-(2,3-dimethoxyphenyl)-11-(furan-2-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]+	429.154406	194.8
[M+Na]+	451.136348	203.2
[M-H]-	427.139854	209.1
[M+NH4]+	446.180953	206.6
[M+K]+	467.110288	204.8
[M+H-H2O]+	411.144390	187.8
[M+HCOO]-	473.145331	209.9
[M+CH3COO]-	487.160981	227.4
[M+Na-2H]-	449.121796	196.1
[M]+	428.14658142	200.0
[M]-	428.14767858	200.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.154406

194.8

[M+Na]+

451.136348

203.2

[M-H]-

427.139854

209.1

[M+NH4]+

446.180953

206.6

[M+K]+

467.110288

204.8

[M+H-H2O]+

411.144390

187.8

[M+HCOO]-

473.145331

209.9

[M+CH3COO]-

487.160981

227.4

[M+Na-2H]-

449.121796

196.1

[M]+

428.14658142

200.0

[M]-

428.14767858

200.0

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

Chembl394249

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe