PubChemLite - 6,7,8,11,12,13,21,22,23-nonahydroxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaene-3,16-dione (C20H18O14)

Structural Information

Molecular Formula

SMILES

C1C2C(C(C(C(O2)O)O)OC(=O)C3=CC(=C(C(=C3C4=C(C(=C(C=C4C(=O)O1)O)O)O)O)O)O)O

InChI

InChI=1S/C20H18O14/c21-6-1-4-9(14(26)11(6)23)10-5(2-7(22)12(24)15(10)27)19(30)34-17-13(25)8(3-32-18(4)29)33-20(31)16(17)28/h1-2,8,13,16-17,20-28,31H,3H2

InChIKey

ZPGCONCPIPNNOE-UHFFFAOYSA-N

Compound name

6,7,8,11,12,13,21,22,23-nonahydroxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaene-3,16-dione

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]+	483.07692	224.8
[M+Na]+	505.05886	227.8
[M-H]-	481.06236	217.8
[M+NH4]+	500.10346	224.6
[M+K]+	521.03280	220.3
[M+H-H2O]+	465.06690	213.3
[M+HCOO]-	527.06784	226.8
[M+CH3COO]-	541.08349	231.1
[M+Na-2H]-	503.04431	241.9
[M]+	482.06909	229.0
[M]-	482.07019	229.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.07692

224.8

[M+Na]+

505.05886

227.8

[M-H]-

481.06236

217.8

[M+NH4]+

500.10346

224.6

[M+K]+

521.03280

220.3

[M+H-H2O]+

465.06690

213.3

[M+HCOO]-

527.06784

226.8

[M+CH3COO]-

541.08349

231.1

[M+Na-2H]-

503.04431

241.9

[M]+

482.06909

229.0

[M]-

482.07019

229.0

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

6,7,8,11,12,13,21,22,23-nonahydroxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaene-3,16-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe