PubChemLite - 77133-42-7 (C24H26O14)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O)OC4C(C(C(C(O4)CO)O)O)O)O

InChI

InChI=1S/C24H26O14/c1-33-10-6-8(4-5-9(10)26)19-23(38-24-17(31)16(30)13(27)11(7-25)36-24)15(29)12-14(28)21(34-2)18(32)22(35-3)20(12)37-19/h4-6,11,13,16-17,24-28,30-32H,7H2,1-3H3

InChIKey

PRBUAZIWXABBBW-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-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]+	539.13954	224.8
[M+Na]+	561.12148	230.0
[M-H]-	537.12498	221.0
[M+NH4]+	556.16608	226.5
[M+K]+	577.09542	223.1
[M+H-H2O]+	521.12952	211.2
[M+HCOO]-	583.13046	228.7
[M+CH3COO]-	597.14611	245.1
[M+Na-2H]-	559.10693	246.3
[M]+	538.13171	234.0
[M]-	538.13281	234.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.13954

224.8

[M+Na]+

561.12148

230.0

[M-H]-

537.12498

221.0

[M+NH4]+

556.16608

226.5

[M+K]+

577.09542

223.1

[M+H-H2O]+

521.12952

211.2

[M+HCOO]-

583.13046

228.7

[M+CH3COO]-

597.14611

245.1

[M+Na-2H]-

559.10693

246.3

[M]+

538.13171

234.0

[M]-

538.13281

234.0

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

77133-42-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe