Ssioriside (C27H38O12)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)CC(CO)C(CC2=CC(=C(C(=C2)OC)O)OC)COC3C(C(C(CO3)O)O)O

InChI

InChI=1S/C27H38O12/c1-34-19-7-14(8-20(35-2)24(19)31)5-16(11-28)17(12-38-27-26(33)23(30)18(29)13-39-27)6-15-9-21(36-3)25(32)22(10-15)37-4/h7-10,16-18,23,26-33H,5-6,11-13H2,1-4H3

InChIKey

UTPBCUCEDIRSFI-UHFFFAOYSA-N

Compound name

2-[4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy]oxane-3,4,5-triol

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]+	555.243576	227.9
[M+Na]+	577.225518	228.5
[M-H]-	553.229024	229.8
[M+NH4]+	572.270123	226.6
[M+K]+	593.199458	230.5
[M+H-H2O]+	537.233560	217.6
[M+HCOO]-	599.234501	234.3
[M+CH3COO]-	613.250151	246.1
[M+Na-2H]-	575.210966	220.6
[M]+	554.23575142	234.1
[M]-	554.23684858	234.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.243576

227.9

[M+Na]+

577.225518

228.5

[M-H]-

553.229024

229.8

[M+NH4]+

572.270123

226.6

[M+K]+

593.199458

230.5

[M+H-H2O]+

537.233560

217.6

[M+HCOO]-

599.234501

234.3

[M+CH3COO]-

613.250151

246.1

[M+Na-2H]-

575.210966

220.6

[M]+

554.23575142

234.1

[M]-

554.23684858

234.1

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

Ssioriside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe