PubChemLite - Cytonic acid a (C32H36O10)

Structural Information

Molecular Formula

SMILES

CCCCCC1=C(C(=CC(=C1)O)O)C(=O)OC2=CC(=C(C(=C2)O)C(=O)OC3=CC(=C(C(=C3)O)C(=O)O)CCC)CCC

InChI

InChI=1S/C32H36O10/c1-4-7-8-11-20-12-21(33)15-24(34)29(20)32(40)42-23-14-19(10-6-3)28(26(36)17-23)31(39)41-22-13-18(9-5-2)27(30(37)38)25(35)16-22/h12-17,33-36H,4-11H2,1-3H3,(H,37,38)

InChIKey

SQZYUOYBTIOEEA-UHFFFAOYSA-N

Compound name

4-[4-(2,4-dihydroxy-6-pentylbenzoyl)oxy-2-hydroxy-6-propylbenzoyl]oxy-2-hydroxy-6-propylbenzoic 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]+	581.23811	238.1
[M+Na]+	603.22005	240.8
[M-H]-	579.22355	241.1
[M+NH4]+	598.26465	237.8
[M+K]+	619.19399	238.6
[M+H-H2O]+	563.22809	227.5
[M+HCOO]-	625.22903	248.6
[M+CH3COO]-	639.24468	253.2
[M+Na-2H]-	601.20550	228.7
[M]+	580.23028	245.0
[M]-	580.23138	245.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.23811

238.1

[M+Na]+

603.22005

240.8

[M-H]-

579.22355

241.1

[M+NH4]+

598.26465

237.8

[M+K]+

619.19399

238.6

[M+H-H2O]+

563.22809

227.5

[M+HCOO]-

625.22903

248.6

[M+CH3COO]-

639.24468

253.2

[M+Na-2H]-

601.20550

228.7

[M]+

580.23028

245.0

[M]-

580.23138

245.0

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

Cytonic acid a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe