Glabratephrin (C24H20O7)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1[C@@]2(COC3=C2C4=C(C=C3)C(=O)C=C(O4)C5=CC=CC=C5)C(=O)OC1(C)C

InChI

InChI=1S/C24H20O7/c1-13(25)29-21-23(2,3)31-22(27)24(21)12-28-17-10-9-15-16(26)11-18(30-20(15)19(17)24)14-7-5-4-6-8-14/h4-11,21H,12H2,1-3H3/t21-,24+/m1/s1

InChIKey

QSNBHLXYLHVCLT-QPPBQGQZSA-N

Compound name

[(3'S,9R)-2',2'-dimethyl-4,5'-dioxo-2-phenylspiro[8H-furo[2,3-h]chromene-9,4'-oxolane]-3'-yl] acetate

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]+	421.12818	194.2
[M+Na]+	443.11012	205.5
[M-H]-	419.11362	208.2
[M+NH4]+	438.15472	210.4
[M+K]+	459.08406	205.1
[M+H-H2O]+	403.11816	188.9
[M+HCOO]-	465.11910	210.8
[M+CH3COO]-	479.13475	206.5
[M+Na-2H]-	441.09557	196.7
[M]+	420.12035	202.0
[M]-	420.12145	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.12818

194.2

[M+Na]+

443.11012

205.5

[M-H]-

419.11362

208.2

[M+NH4]+

438.15472

210.4

[M+K]+

459.08406

205.1

[M+H-H2O]+

403.11816

188.9

[M+HCOO]-

465.11910

210.8

[M+CH3COO]-

479.13475

206.5

[M+Na-2H]-

441.09557

196.7

[M]+

420.12035

202.0

[M]-

420.12145

202.0

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

Glabratephrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe