PubChemLite - Nsc627861 (C35H28O22)

Structural Information

Molecular Formula

SMILES

C1C(C(C(CC1(C(=O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O

InChI

InChI=1S/C35H28O22/c36-15-1-11(2-16(37)25(15)44)30(48)54-23-9-35(34(52)53,57-33(51)14-7-21(42)28(47)22(43)8-14)10-24(55-31(49)12-3-17(38)26(45)18(39)4-12)29(23)56-32(50)13-5-19(40)27(46)20(41)6-13/h1-8,23-24,29,36-47H,9-10H2,(H,52,53)

InChIKey

JQVXKQDWMIXILH-UHFFFAOYSA-N

Compound name

1,3,4,5-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic 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]+	801.11452	251.5
[M+Na]+	823.09646	257.1
[M-H]-	799.09996	255.4
[M+NH4]+	818.14106	254.7
[M+K]+	839.07040	245.6
[M+H-H2O]+	783.10450	235.7
[M+HCOO]-	845.10544	256.2
[M+CH3COO]-	859.12109	259.7
[M+Na-2H]-	821.08191	276.4
[M]+	800.10669	268.3
[M]-	800.10779	268.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

801.11452

251.5

[M+Na]+

823.09646

257.1

[M-H]-

799.09996

255.4

[M+NH4]+

818.14106

254.7

[M+K]+

839.07040

245.6

[M+H-H2O]+

783.10450

235.7

[M+HCOO]-

845.10544

256.2

[M+CH3COO]-

859.12109

259.7

[M+Na-2H]-

821.08191

276.4

[M]+

800.10669

268.3

[M]-

800.10779

268.3

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

Nsc627861

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe