PubChemLite - Isotectorigenin 4'-glucoside 7-rhamnoside (C28H32O15)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2=C(C3=C(C(=C2)O)C(=O)C(=CO3)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)O)O)O

InChI

InChI=1S/C28H32O15/c1-10-18(31)21(34)23(36)27(40-10)42-15-7-14(30)17-19(32)13(9-39-26(17)25(15)38-2)11-3-5-12(6-4-11)41-28-24(37)22(35)20(33)16(8-29)43-28/h3-7,9-10,16,18,20-24,27-31,33-37H,8H2,1-2H3

InChIKey

SVRABECZTWRKCD-UHFFFAOYSA-N

Compound name

5-hydroxy-8-methoxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-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]+	609.18141	238.7
[M+Na]+	631.16335	242.6
[M-H]-	607.16685	234.3
[M+NH4]+	626.20795	240.1
[M+K]+	647.13729	238.0
[M+H-H2O]+	591.17139	231.2
[M+HCOO]-	653.17233	242.0
[M+CH3COO]-	667.18798	246.0
[M+Na-2H]-	629.14880	261.7
[M]+	608.17358	248.3
[M]-	608.17468	248.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.18141

238.7

[M+Na]+

631.16335

242.6

[M-H]-

607.16685

234.3

[M+NH4]+

626.20795

240.1

[M+K]+

647.13729

238.0

[M+H-H2O]+

591.17139

231.2

[M+HCOO]-

653.17233

242.0

[M+CH3COO]-

667.18798

246.0

[M+Na-2H]-

629.14880

261.7

[M]+

608.17358

248.3

[M]-

608.17468

248.3

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

Isotectorigenin 4'-glucoside 7-rhamnoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe