Chebi:189516 (C23H24O13)

Structural Information

Molecular Formula

SMILES

C1CC(=O)C2=C(C=CC(=C2C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O

InChI

InChI=1S/C23H24O13/c24-9-1-2-11(26)17-14(4-3-10(25)16(9)17)35-23-21(32)20(31)19(30)15(36-23)7-34-22(33)8-5-12(27)18(29)13(28)6-8/h1-2,5-6,14-15,19-21,23-24,26-32H,3-4,7H2/t14?,15-,19-,20+,21-,23-/m1/s1

InChIKey

LWONLPZQFYNCMG-ATSIEDNJSA-N

Compound name

[(2R,3S,4S,5R,6R)-6-[(5,8-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)oxy]-3,4,5-trihydroxyoxan-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]+	509.128976	210.6
[M+Na]+	531.110918	213.5
[M-H]-	507.114424	211.7
[M+NH4]+	526.155523	210.8
[M+K]+	547.084858	214.6
[M+H-H2O]+	491.118960	201.7
[M+HCOO]-	553.119901	213.3
[M+CH3COO]-	567.135551	235.3
[M+Na-2H]-	529.096366	235.6
[M]+	508.12115142	210.1
[M]-	508.12224858	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.128976

210.6

[M+Na]+

531.110918

213.5

[M-H]-

507.114424

211.7

[M+NH4]+

526.155523

210.8

[M+K]+

547.084858

214.6

[M+H-H2O]+

491.118960

201.7

[M+HCOO]-

553.119901

213.3

[M+CH3COO]-

567.135551

235.3

[M+Na-2H]-

529.096366

235.6

[M]+

508.12115142

210.1

[M]-

508.12224858

210.1

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

Chebi:189516

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe