PubChemLite - Sch-49209 (C20H12O7)

Structural Information

Molecular Formula

SMILES

C1=CC2=C3C(=C1)OC4([C@H]5[C@H](O5)C(=O)[C@@]67[C@@]4(O6)C(=O)C=C[C@@H]7O)OC3=CC=C2

InChI

InChI=1S/C20H12O7/c21-12-7-8-13(22)19-18(12,27-19)16(23)15-17(24-15)20(19)25-10-5-1-3-9-4-2-6-11(26-20)14(9)10/h1-8,12,15,17,21H/t12-,15+,17+,18-,19-/m0/s1

InChIKey

HYDQYYPALJMCCU-MUKCLNALSA-N

Compound name

(1'R,3'S,5'R,7'R,11'S)-11'-hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,6'-4,12-dioxatetracyclo[5.4.1.01,7.03,5]dodec-9-ene]-2',8'-dione

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]+	365.06558	184.0
[M+Na]+	387.04752	194.4
[M-H]-	363.05102	194.9
[M+NH4]+	382.09212	189.4
[M+K]+	403.02146	199.8
[M+H-H2O]+	347.05556	175.6
[M+HCOO]-	409.05650	187.4
[M+CH3COO]-	423.07215	192.3
[M+Na-2H]-	385.03297	192.0
[M]+	364.05775	193.2
[M]-	364.05885	193.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.06558

184.0

[M+Na]+

387.04752

194.4

[M-H]-

363.05102

194.9

[M+NH4]+

382.09212

189.4

[M+K]+

403.02146

199.8

[M+H-H2O]+

347.05556

175.6

[M+HCOO]-

409.05650

187.4

[M+CH3COO]-

423.07215

192.3

[M+Na-2H]-

385.03297

192.0

[M]+

364.05775

193.2

[M]-

364.05885

193.2

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

Sch-49209

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe