PubChemLite - Schembl9301279 (C28H24O16)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O

InChI

InChI=1S/C28H24O16/c29-11-6-13(31)19-17(7-11)42-26(24(38)22(19)36)9-1-2-16(12(30)3-9)43-28-25(39)23(37)21(35)18(44-28)8-41-27(40)10-4-14(32)20(34)15(33)5-10/h1-7,18,21,23,25,28-35,37-39H,8H2/t18-,21-,23+,25-,28-/m1/s1

InChIKey

DJKLSYQJVKLXFN-JXOXKRRHSA-N

Compound name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

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]+	617.11373	234.6
[M+Na]+	639.09567	240.3
[M-H]-	615.09917	232.7
[M+NH4]+	634.14027	237.1
[M+K]+	655.06961	233.8
[M+H-H2O]+	599.10371	224.7
[M+HCOO]-	661.10465	239.0
[M+CH3COO]-	675.12030	243.0
[M+Na-2H]-	637.08112	257.0
[M]+	616.10590	249.2
[M]-	616.10700	249.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.11373

234.6

[M+Na]+

639.09567

240.3

[M-H]-

615.09917

232.7

[M+NH4]+

634.14027

237.1

[M+K]+

655.06961

233.8

[M+H-H2O]+

599.10371

224.7

[M+HCOO]-

661.10465

239.0

[M+CH3COO]-

675.12030

243.0

[M+Na-2H]-

637.08112

257.0

[M]+

616.10590

249.2

[M]-

616.10700

249.2

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

Schembl9301279

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe