PubChemLite - Isotriuvaretin (C37H34O7)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=C(C(=C1CC2=CC=CC=C2O)O)CC3=C(C=CC(=C3)CC4=CC=CC=C4O)O)O)C(=O)CCC5=CC=CC=C5

InChI

InChI=1S/C37H34O7/c1-44-37-29(21-26-12-6-8-14-31(26)39)35(42)28(36(43)34(37)33(41)18-15-23-9-3-2-4-10-23)22-27-20-24(16-17-32(27)40)19-25-11-5-7-13-30(25)38/h2-14,16-17,20,38-40,42-43H,15,18-19,21-22H2,1H3

InChIKey

CHUSLHRISJPBMD-UHFFFAOYSA-N

Compound name

1-[2,4-dihydroxy-3-[[2-hydroxy-5-[(2-hydroxyphenyl)methyl]phenyl]methyl]-5-[(2-hydroxyphenyl)methyl]-6-methoxyphenyl]-3-phenylpropan-1-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]+	591.23775	246.6
[M+Na]+	613.21969	249.7
[M-H]-	589.22319	255.5
[M+NH4]+	608.26429	244.8
[M+K]+	629.19363	243.8
[M+H-H2O]+	573.22773	233.0
[M+HCOO]-	635.22867	258.2
[M+CH3COO]-	649.24432	253.7
[M+Na-2H]-	611.20514	240.5
[M]+	590.22992	247.6
[M]-	590.23102	247.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.23775

246.6

[M+Na]+

613.21969

249.7

[M-H]-

589.22319

255.5

[M+NH4]+

608.26429

244.8

[M+K]+

629.19363

243.8

[M+H-H2O]+

573.22773

233.0

[M+HCOO]-

635.22867

258.2

[M+CH3COO]-

649.24432

253.7

[M+Na-2H]-

611.20514

240.5

[M]+

590.22992

247.6

[M]-

590.23102

247.6

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

Isotriuvaretin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe