PubChemLite - Vitilagin (C34H26O23)

Structural Information

Molecular Formula

SMILES

C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O1)O)O

InChI

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

InChIKey

XPOXLICDNPVKBQ-UHFFFAOYSA-N

Compound name

[1,11,18,19,23,23-hexahydroxy-2,5,15-trioxo-10-(3,4,5-trihydroxybenzoyl)oxy-6,9,14,24-tetraoxapentacyclo[18.3.1.04,22.08,13.016,21]tetracosa-3,16,18,20-tetraen-12-yl] 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]+	803.09378	267.1
[M+Na]+	825.07572	270.5
[M-H]-	801.07922	265.0
[M+NH4]+	820.12032	268.4
[M+K]+	841.04966	260.3
[M+H-H2O]+	785.08376	260.2
[M+HCOO]-	847.08470	269.7
[M+CH3COO]-	861.10035	272.9
[M+Na-2H]-	823.06117	287.9
[M]+	802.08595	278.1
[M]-	802.08705	278.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

803.09378

267.1

[M+Na]+

825.07572

270.5

[M-H]-

801.07922

265.0

[M+NH4]+

820.12032

268.4

[M+K]+

841.04966

260.3

[M+H-H2O]+

785.08376

260.2

[M+HCOO]-

847.08470

269.7

[M+CH3COO]-

861.10035

272.9

[M+Na-2H]-

823.06117

287.9

[M]+

802.08595

278.1

[M]-

802.08705

278.1

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

Vitilagin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe