PubChemLite - (+)-tephrosone (C21H20O5)

Structural Information

Molecular Formula

SMILES

CC1([C@H]([C@H]2[C@@H](O1)OC3=C2C(=C(C=C3)C(=O)/C=C/C4=CC=CC=C4)O)O)C

InChI

InChI=1S/C21H20O5/c1-21(2)19(24)17-16-15(25-20(17)26-21)11-9-13(18(16)23)14(22)10-8-12-6-4-3-5-7-12/h3-11,17,19-20,23-24H,1-2H3/b10-8+/t17-,19-,20+/m0/s1

InChIKey

BIKNREOOENVYGF-ZLMOQVSZSA-N

Compound name

(E)-1-[(1S,3aR,8bS)-1,8-dihydroxy-2,2-dimethyl-3a,8b-dihydro-1H-furo[2,3-b][1]benzofuran-7-yl]-3-phenylprop-2-en-1-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]+	353.13835	182.3
[M+Na]+	375.12029	191.1
[M-H]-	351.12379	190.3
[M+NH4]+	370.16489	199.2
[M+K]+	391.09423	187.8
[M+H-H2O]+	335.12833	178.0
[M+HCOO]-	397.12927	197.8
[M+CH3COO]-	411.14492	193.5
[M+Na-2H]-	373.10574	182.8
[M]+	352.13052	185.3
[M]-	352.13162	185.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.13835

182.3

[M+Na]+

375.12029

191.1

[M-H]-

351.12379

190.3

[M+NH4]+

370.16489

199.2

[M+K]+

391.09423

187.8

[M+H-H2O]+

335.12833

178.0

[M+HCOO]-

397.12927

197.8

[M+CH3COO]-

411.14492

193.5

[M+Na-2H]-

373.10574

182.8

[M]+

352.13052

185.3

[M]-

352.13162

185.3

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

(+)-tephrosone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe