PubChemLite - (3,4,5,12,13,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl) 3,4,5-trihydroxybenzoate (C27H22O18)

Structural Information

Molecular Formula

SMILES

C1C2C(C(C(C(O2)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O

InChI

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

InChIKey

RQOWLXQAJIAZMF-UHFFFAOYSA-N

Compound name

(3,4,5,12,13,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-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]+	635.08788	249.8
[M+Na]+	657.06982	254.0
[M-H]-	633.07332	245.9
[M+NH4]+	652.11442	250.7
[M+K]+	673.04376	244.5
[M+H-H2O]+	617.07786	238.3
[M+HCOO]-	679.07880	252.3
[M+CH3COO]-	693.09445	256.0
[M+Na-2H]-	655.05527	269.0
[M]+	634.08005	259.3
[M]-	634.08115	259.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.08788

249.8

[M+Na]+

657.06982

254.0

[M-H]-

633.07332

245.9

[M+NH4]+

652.11442

250.7

[M+K]+

673.04376

244.5

[M+H-H2O]+

617.07786

238.3

[M+HCOO]-

679.07880

252.3

[M+CH3COO]-

693.09445

256.0

[M+Na-2H]-

655.05527

269.0

[M]+

634.08005

259.3

[M]-

634.08115

259.3

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

(3,4,5,12,13,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl) 3,4,5-trihydroxybenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe