PubChemLite - 24512-61-6 (C23H26O12)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2C(C(=O)C3=C(O2)C(=C(C=C3O)OC4C(C(C(C(O4)CO)O)O)O)OC)O

InChI

InChI=1S/C23H26O12/c1-31-10-5-3-9(4-6-10)20-18(29)16(27)14-11(25)7-12(21(32-2)22(14)35-20)33-23-19(30)17(28)15(26)13(8-24)34-23/h3-7,13,15,17-20,23-26,28-30H,8H2,1-2H3

InChIKey

MUNCRDHDUBYFAO-UHFFFAOYSA-N

Compound name

3,5-dihydroxy-8-methoxy-2-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-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]+	495.14971	212.6
[M+Na]+	517.13165	217.1
[M-H]-	493.13515	217.2
[M+NH4]+	512.17625	213.8
[M+K]+	533.10559	218.9
[M+H-H2O]+	477.13969	202.9
[M+HCOO]-	539.14063	218.0
[M+CH3COO]-	553.15628	235.9
[M+Na-2H]-	515.11710	209.9
[M]+	494.14188	215.9
[M]-	494.14298	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.14971

212.6

[M+Na]+

517.13165

217.1

[M-H]-

493.13515

217.2

[M+NH4]+

512.17625

213.8

[M+K]+

533.10559

218.9

[M+H-H2O]+

477.13969

202.9

[M+HCOO]-

539.14063

218.0

[M+CH3COO]-

553.15628

235.9

[M+Na-2H]-

515.11710

209.9

[M]+

494.14188

215.9

[M]-

494.14298

215.9

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

24512-61-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe