PubChemLite - 86546-87-4 (C24H22O13)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O

InChI

InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)15-7-14(27)20-13(26)5-12(6-16(20)36-15)35-24-23(33)22(32)21(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,21-26,31-33H,8-9H2,(H,28,29)/t17-,21-,22+,23-,24-/m1/s1

InChIKey

JXWAQRJFONLTSI-ASDZUOGYSA-N

Compound name

3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid

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]+	519.11328	212.8
[M+Na]+	541.09522	216.5
[M-H]-	517.09872	217.4
[M+NH4]+	536.13982	212.1
[M+K]+	557.06916	219.0
[M+H-H2O]+	501.10326	202.6
[M+HCOO]-	563.10420	219.4
[M+CH3COO]-	577.11985	238.2
[M+Na-2H]-	539.08067	210.8
[M]+	518.10545	216.9
[M]-	518.10655	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.11328

212.8

[M+Na]+

541.09522

216.5

[M-H]-

517.09872

217.4

[M+NH4]+

536.13982

212.1

[M+K]+

557.06916

219.0

[M+H-H2O]+

501.10326

202.6

[M+HCOO]-

563.10420

219.4

[M+CH3COO]-

577.11985

238.2

[M+Na-2H]-

539.08067

210.8

[M]+

518.10545

216.9

[M]-

518.10655

216.9

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

86546-87-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe