PubChemLite - Isocryptomerin (C31H20O10)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O

InChI

InChI=1S/C31H20O10/c1-38-27-14-26-29(22(36)13-24(41-26)15-2-6-17(32)7-3-15)30(37)31(27)39-19-8-4-16(5-9-19)23-12-21(35)28-20(34)10-18(33)11-25(28)40-23/h2-14,32-34,37H,1H3

InChIKey

PTKBMDRXKOIHCA-UHFFFAOYSA-N

Compound name

6-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-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]+	553.11293	233.5
[M+Na]+	575.09487	243.5
[M-H]-	551.09837	246.3
[M+NH4]+	570.13947	233.9
[M+K]+	591.06881	243.2
[M+H-H2O]+	535.10291	219.6
[M+HCOO]-	597.10385	247.3
[M+CH3COO]-	611.11950	240.9
[M+Na-2H]-	573.08032	235.7
[M]+	552.10510	242.0
[M]-	552.10620	242.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.11293

233.5

[M+Na]+

575.09487

243.5

[M-H]-

551.09837

246.3

[M+NH4]+

570.13947

233.9

[M+K]+

591.06881

243.2

[M+H-H2O]+

535.10291

219.6

[M+HCOO]-

597.10385

247.3

[M+CH3COO]-

611.11950

240.9

[M+Na-2H]-

573.08032

235.7

[M]+

552.10510

242.0

[M]-

552.10620

242.0

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

Isocryptomerin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe