PubChemLite - Chembl518067 (C25H26O12)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C4C(=C(C=C3)O)C=CC=C4O)O)O)O

InChI

InChI=1S/C25H26O12/c1-33-16-8-11(9-17(34-2)20(16)28)24(32)35-10-18-21(29)22(30)23(31)25(37-18)36-15-7-6-13(26)12-4-3-5-14(27)19(12)15/h3-9,18,21-23,25-31H,10H2,1-2H3/t18-,21-,22+,23-,25-/m1/s1

InChIKey

KHPYMFPRCUSNFO-WVXUANQFSA-N

Compound name

[(2R,3S,4S,5R,6S)-6-(4,8-dihydroxynaphthalen-1-yl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

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	216.0
[M+Na]+	541.13168	219.9
[M-H]-	517.13518	219.9
[M+NH4]+	536.17628	217.1
[M+K]+	557.10562	221.2
[M+H-H2O]+	501.13972	205.8
[M+HCOO]-	563.14066	223.5
[M+CH3COO]-	577.15631	238.7
[M+Na-2H]-	539.11713	213.1
[M]+	518.14191	220.6
[M]-	518.14301	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.14974

216.0

[M+Na]+

541.13168

219.9

[M-H]-

517.13518

219.9

[M+NH4]+

536.17628

217.1

[M+K]+

557.10562

221.2

[M+H-H2O]+

501.13972

205.8

[M+HCOO]-

563.14066

223.5

[M+CH3COO]-

577.15631

238.7

[M+Na-2H]-

539.11713

213.1

[M]+

518.14191

220.6

[M]-

518.14301

220.6

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

Chembl518067

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe