PubChemLite - 23666-13-9 (C27H30O15)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)[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)O)O

InChI

InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2/t12-,13-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1

InChIKey

FIAAVMJLAGNUKW-VQVVXJKKSA-N

Compound name

5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]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	231.3
[M+Na]+	617.14767	235.5
[M-H]-	593.15117	226.7
[M+NH4]+	612.19227	232.9
[M+K]+	633.12161	232.4
[M+H-H2O]+	577.15571	224.5
[M+HCOO]-	639.15665	234.9
[M+CH3COO]-	653.17230	239.0
[M+Na-2H]-	615.13312	255.3
[M]+	594.15790	241.2
[M]-	594.15900	241.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.16573

231.3

[M+Na]+

617.14767

235.5

[M-H]-

593.15117

226.7

[M+NH4]+

612.19227

232.9

[M+K]+

633.12161

232.4

[M+H-H2O]+

577.15571

224.5

[M+HCOO]-

639.15665

234.9

[M+CH3COO]-

653.17230

239.0

[M+Na-2H]-

615.13312

255.3

[M]+

594.15790

241.2

[M]-

594.15900

241.2

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

23666-13-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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