53681-67-7 (C27H30O14)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O

InChI

InChI=1S/C27H30O14/c28-8-17-20(31)22(33)24(35)26(40-17)38-12-3-1-11(2-4-12)15-10-37-16-7-13(5-6-14(16)19(15)30)39-27-25(36)23(34)21(32)18(9-29)41-27/h1-7,10,17-18,20-29,31-36H,8-9H2/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1

InChIKey

VWEWSCDQMVNOJP-IPOZFMEPSA-N

Compound name

7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-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]+	579.170876	233.9
[M+Na]+	601.152818	237.4
[M-H]-	577.156324	228.9
[M+NH4]+	596.197423	235.0
[M+K]+	617.126758	233.8
[M+H-H2O]+	561.160860	225.4
[M+HCOO]-	623.161801	237.0
[M+CH3COO]-	637.177451	241.1
[M+Na-2H]-	599.138266	256.0
[M]+	578.16305142	243.1
[M]-	578.16414858	243.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.170876

233.9

[M+Na]+

601.152818

237.4

[M-H]-

577.156324

228.9

[M+NH4]+

596.197423

235.0

[M+K]+

617.126758

233.8

[M+H-H2O]+

561.160860

225.4

[M+HCOO]-

623.161801

237.0

[M+CH3COO]-

637.177451

241.1

[M+Na-2H]-

599.138266

256.0

[M]+

578.16305142

243.1

[M]-

578.16414858

243.1

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

53681-67-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe