PubChemLite - Chembl496041 (C25H26O12)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)OC)O)OC)O)O)O

InChI

InChI=1S/C25H26O12/c1-11(26)34-10-18-20(28)22(30)23(31)25(37-18)36-17-9-16-19(21(29)24(17)33-3)14(27)8-15(35-16)12-4-6-13(32-2)7-5-12/h4-9,18,20,22-23,25,28-31H,10H2,1-3H3/t18-,20-,22+,23-,25-/m1/s1

InChIKey

FHBWUJAADRENKL-SDPBRJMTSA-N

Compound name

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate

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]+	519.14974	217.5
[M+Na]+	541.13168	223.0
[M-H]-	517.13518	224.9
[M+NH4]+	536.17628	218.8
[M+K]+	557.10562	225.6
[M+H-H2O]+	501.13972	206.8
[M+HCOO]-	563.14066	227.3
[M+CH3COO]-	577.15631	242.2
[M+Na-2H]-	539.11713	215.7
[M]+	518.14191	225.5
[M]-	518.14301	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.14974

217.5

[M+Na]+

541.13168

223.0

[M-H]-

517.13518

224.9

[M+NH4]+

536.17628

218.8

[M+K]+

557.10562

225.6

[M+H-H2O]+

501.13972

206.8

[M+HCOO]-

563.14066

227.3

[M+CH3COO]-

577.15631

242.2

[M+Na-2H]-

539.11713

215.7

[M]+

518.14191

225.5

[M]-

518.14301

225.5

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

Chembl496041

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe