PubChemLite - Saponarin (C27H30O15)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O

InChI

InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1

InChIKey

HGUVPEBGCAVWID-KETMJRJWSA-N

Compound name

5-hydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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]+	595.16573	232.8
[M+Na]+	617.14767	236.7
[M-H]-	593.15117	228.1
[M+NH4]+	612.19227	234.2
[M+K]+	633.12161	233.4
[M+H-H2O]+	577.15571	225.5
[M+HCOO]-	639.15665	236.2
[M+CH3COO]-	653.17230	240.3
[M+Na-2H]-	615.13312	256.1
[M]+	594.15790	242.3
[M]-	594.15900	242.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.16573

232.8

[M+Na]+

617.14767

236.7

[M-H]-

593.15117

228.1

[M+NH4]+

612.19227

234.2

[M+K]+

633.12161

233.4

[M+H-H2O]+

577.15571

225.5

[M+HCOO]-

639.15665

236.2

[M+CH3COO]-

653.17230

240.3

[M+Na-2H]-

615.13312

256.1

[M]+

594.15790

242.3

[M]-

594.15900

242.3

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

Saponarin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe