PubChemLite - Gemin d (C27H22O18)

Structural Information

Molecular Formula

SMILES

C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C(C(C=O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O

InChI

InChI=1S/C27H22O18/c28-5-14(33)23(44-25(40)7-1-10(29)18(35)11(30)2-7)24-15(34)6-43-26(41)8-3-12(31)19(36)21(38)16(8)17-9(27(42)45-24)4-13(32)20(37)22(17)39/h1-5,14-15,23-24,29-39H,6H2

InChIKey

XKVYZLLWKHGKMT-UHFFFAOYSA-N

Compound name

[1-(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-hydroxy-3-oxopropyl] 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]+	635.08788	249.4
[M+Na]+	657.06982	253.7
[M-H]-	633.07332	247.7
[M+NH4]+	652.11442	250.6
[M+K]+	673.04376	241.8
[M+H-H2O]+	617.07786	233.9
[M+HCOO]-	679.07880	252.2
[M+CH3COO]-	693.09445	255.9
[M+Na-2H]-	655.05527	268.9
[M]+	634.08005	261.3
[M]-	634.08115	261.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.08788

249.4

[M+Na]+

657.06982

253.7

[M-H]-

633.07332

247.7

[M+NH4]+

652.11442

250.6

[M+K]+

673.04376

241.8

[M+H-H2O]+

617.07786

233.9

[M+HCOO]-

679.07880

252.2

[M+CH3COO]-

693.09445

255.9

[M+Na-2H]-

655.05527

268.9

[M]+

634.08005

261.3

[M]-

634.08115

261.3

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

Gemin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe