PubChemLite - 28638-13-3 (C27H30O15)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O

InChI

InChI=1S/C27H30O15/c1-8-17(31)20(34)22(36)26(38-8)40-11-6-14(30)16-15(7-11)41-24(10-3-4-12(28)13(29)5-10)25(19(16)33)42-27-23(37)21(35)18(32)9(2)39-27/h3-9,17-18,20-23,26-32,34-37H,1-2H3/t8-,9-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1

InChIKey

GXLQUHPXGLZNGE-BJBZVNFPSA-N

Compound name

2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]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]+	595.16573	234.3
[M+Na]+	617.14767	238.6
[M-H]-	593.15117	230.1
[M+NH4]+	612.19227	235.9
[M+K]+	633.12161	234.2
[M+H-H2O]+	577.15571	227.5
[M+HCOO]-	639.15665	237.9
[M+CH3COO]-	653.17230	242.0
[M+Na-2H]-	615.13312	258.0
[M]+	594.15790	244.4
[M]-	594.15900	244.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.16573

234.3

[M+Na]+

617.14767

238.6

[M-H]-

593.15117

230.1

[M+NH4]+

612.19227

235.9

[M+K]+

633.12161

234.2

[M+H-H2O]+

577.15571

227.5

[M+HCOO]-

639.15665

237.9

[M+CH3COO]-

653.17230

242.0

[M+Na-2H]-

615.13312

258.0

[M]+

594.15790

244.4

[M]-

594.15900

244.4

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

28638-13-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe