PubChemLite - Punigluconin (C34H26O23)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@@H]([C@H](C(=O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O

InChI

InChI=1S/C34H26O23/c35-12-1-8(2-13(36)21(12)42)31(50)56-28(29(30(48)49)57-32(51)9-3-14(37)22(43)15(38)4-9)27-18(41)7-54-33(52)10-5-16(39)23(44)25(46)19(10)20-11(34(53)55-27)6-17(40)24(45)26(20)47/h1-6,18,27-29,35-47H,7H2,(H,48,49)/t18-,27-,28+,29-/m1/s1

InChIKey

KZEYIYXACMUTRM-WIMKJKQSSA-N

Compound name

(2R,3S)-3-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]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]+	803.09378	274.8
[M+Na]+	825.07572	279.3
[M-H]-	801.07922	277.1
[M+NH4]+	820.12032	277.0
[M+K]+	841.04966	266.4
[M+H-H2O]+	785.08376	259.2
[M+HCOO]-	847.08470	278.0
[M+CH3COO]-	861.10035	280.9
[M+Na-2H]-	823.06117	296.5
[M]+	802.08595	290.6
[M]-	802.08705	290.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

803.09378

274.8

[M+Na]+

825.07572

279.3

[M-H]-

801.07922

277.1

[M+NH4]+

820.12032

277.0

[M+K]+

841.04966

266.4

[M+H-H2O]+

785.08376

259.2

[M+HCOO]-

847.08470

278.0

[M+CH3COO]-

861.10035

280.9

[M+Na-2H]-

823.06117

296.5

[M]+

802.08595

290.6

[M]-

802.08705

290.6

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

Punigluconin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe