PubChemLite - Mucusisoflavone c (C40H34O10)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C(=CC(=C3C(C=C(C)C)C4=C(C=CC(=C4)C5=COC6=CC(=CC(=C6C5=O)O)O)O)O)O)O)C

InChI

InChI=1S/C40H34O10/c1-19(2)5-6-23-12-21(7-9-29(23)42)28-18-50-40-35(32(45)16-33(46)37(40)39(28)48)26(11-20(3)4)25-13-22(8-10-30(25)43)27-17-49-34-15-24(41)14-31(44)36(34)38(27)47/h5,7-18,26,41-46H,6H2,1-4H3

InChIKey

HCKWMBTVENMFOU-UHFFFAOYSA-N

Compound name

8-[1-[5-(5,7-dihydroxy-4-oxochromen-3-yl)-2-hydroxyphenyl]-3-methylbut-2-enyl]-5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-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]+	675.22248	268.9
[M+Na]+	697.20442	274.2
[M-H]-	673.20792	278.0
[M+NH4]+	692.24902	262.9
[M+K]+	713.17836	273.9
[M+H-H2O]+	657.21246	255.2
[M+HCOO]-	719.21340	273.7
[M+CH3COO]-	733.22905	274.6
[M+Na-2H]-	695.18987	273.5
[M]+	674.21465	274.6
[M]-	674.21575	274.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

675.22248

268.9

[M+Na]+

697.20442

274.2

[M-H]-

673.20792

278.0

[M+NH4]+

692.24902

262.9

[M+K]+

713.17836

273.9

[M+H-H2O]+

657.21246

255.2

[M+HCOO]-

719.21340

273.7

[M+CH3COO]-

733.22905

274.6

[M+Na-2H]-

695.18987

273.5

[M]+

674.21465

274.6

[M]-

674.21575

274.6

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

Mucusisoflavone c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe