PubChemLite - Schembl2426947 (C27H30O15)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O

InChI

InChI=1S/C27H30O15/c28-8-17-20(32)22(34)24(36)26(41-17)38-11-3-1-10(2-4-11)15-7-14(31)19-13(30)5-12(6-16(19)40-15)39-27-25(37)23(35)21(33)18(9-29)42-27/h1-7,17-18,20-30,32-37H,8-9H2/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1

InChIKey

LBSOMIGNTZVUQN-IPOZFMEPSA-N

Compound name

5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[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]+	595.16573	234.5
[M+Na]+	617.14767	238.1
[M-H]-	593.15117	229.7
[M+NH4]+	612.19227	235.7
[M+K]+	633.12161	234.6
[M+H-H2O]+	577.15571	226.7
[M+HCOO]-	639.15665	237.7
[M+CH3COO]-	653.17230	241.8
[M+Na-2H]-	615.13312	257.0
[M]+	594.15790	243.5
[M]-	594.15900	243.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.16573

234.5

[M+Na]+

617.14767

238.1

[M-H]-

593.15117

229.7

[M+NH4]+

612.19227

235.7

[M+K]+

633.12161

234.6

[M+H-H2O]+

577.15571

226.7

[M+HCOO]-

639.15665

237.7

[M+CH3COO]-

653.17230

241.8

[M+Na-2H]-

615.13312

257.0

[M]+

594.15790

243.5

[M]-

594.15900

243.5

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

Schembl2426947

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe