Rhamnazin 3-sophoroside (C29H34O17)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC(=C(C=C5)O)OC)O

InChI

InChI=1S/C29H34O17/c1-40-11-6-13(33)18-15(7-11)42-25(10-3-4-12(32)14(5-10)41-2)26(21(18)36)45-29-27(23(38)20(35)17(9-31)44-29)46-28-24(39)22(37)19(34)16(8-30)43-28/h3-7,16-17,19-20,22-24,27-35,37-39H,8-9H2,1-2H3

InChIKey

WPIJGCCJUFCJAE-UHFFFAOYSA-N

Compound name

3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromen-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]+	655.186876	244.7
[M+Na]+	677.168818	248.4
[M-H]-	653.172324	240.6
[M+NH4]+	672.213423	246.0
[M+K]+	693.142758	243.7
[M+H-H2O]+	637.176860	238.1
[M+HCOO]-	699.177801	247.8
[M+CH3COO]-	713.193451	251.7
[M+Na-2H]-	675.154266	267.9
[M]+	654.17905142	253.3
[M]-	654.18014858	253.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

655.186876

244.7

[M+Na]+

677.168818

248.4

[M-H]-

653.172324

240.6

[M+NH4]+

672.213423

246.0

[M+K]+

693.142758

243.7

[M+H-H2O]+

637.176860

238.1

[M+HCOO]-

699.177801

247.8

[M+CH3COO]-

713.193451

251.7

[M+Na-2H]-

675.154266

267.9

[M]+

654.17905142

253.3

[M]-

654.18014858

253.3

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

Rhamnazin 3-sophoroside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe