PubChemLite - Isouvarinol (C36H30O7)

Structural Information

Molecular Formula

SMILES

C1[C@H](OC2=C(C(=C(C(=C2C1=O)O)CC3=CC=CC=C3O)O)CC4=C(C=CC(=C4)CC5=CC=CC=C5O)O)C6=CC=CC=C6

InChI

InChI=1S/C36H30O7/c37-28-12-6-4-10-23(28)16-21-14-15-30(39)25(17-21)19-27-34(41)26(18-24-11-5-7-13-29(24)38)35(42)33-31(40)20-32(43-36(27)33)22-8-2-1-3-9-22/h1-15,17,32,37-39,41-42H,16,18-20H2/t32-/m0/s1

InChIKey

GDXLBYLYYIFYFC-YTTGMZPUSA-N

Compound name

(2S)-5,7-dihydroxy-8-[[2-hydroxy-5-[(2-hydroxyphenyl)methyl]phenyl]methyl]-6-[(2-hydroxyphenyl)methyl]-2-phenyl-2,3-dihydrochromen-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]+	575.20644	242.9
[M+Na]+	597.18838	247.4
[M-H]-	573.19188	253.5
[M+NH4]+	592.23298	241.6
[M+K]+	613.16232	242.3
[M+H-H2O]+	557.19642	229.2
[M+HCOO]-	619.19736	251.7
[M+CH3COO]-	633.21301	246.9
[M+Na-2H]-	595.17383	239.2
[M]+	574.19861	241.6
[M]-	574.19971	241.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.20644

242.9

[M+Na]+

597.18838

247.4

[M-H]-

573.19188

253.5

[M+NH4]+

592.23298

241.6

[M+K]+

613.16232

242.3

[M+H-H2O]+

557.19642

229.2

[M+HCOO]-

619.19736

251.7

[M+CH3COO]-

633.21301

246.9

[M+Na-2H]-

595.17383

239.2

[M]+

574.19861

241.6

[M]-

574.19971

241.6

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

Isouvarinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe