PubChemLite - Ps-990 (C32H36O10)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2C)C)C(=O)OC3=C(C(=C(C(=C3C)C)C(=O)O)OC)C)O)C)OC)C)O)C

InChI

InChI=1S/C32H36O10/c1-12-15(4)24(33)18(7)28(39-10)23(12)32(38)41-26-16(5)13(2)21(25(34)19(26)8)31(37)42-27-17(6)14(3)22(30(35)36)29(40-11)20(27)9/h33-34H,1-11H3,(H,35,36)

InChIKey

UESGSZFVMHDIFM-UHFFFAOYSA-N

Compound name

4-[2-hydroxy-4-(4-hydroxy-2-methoxy-3,5,6-trimethylbenzoyl)oxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic 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	232.3
[M+Na]+	603.22005	240.7
[M-H]-	579.22355	240.2
[M+NH4]+	598.26465	235.2
[M+K]+	619.19399	241.3
[M+H-H2O]+	563.22809	222.8
[M+HCOO]-	625.22903	245.5
[M+CH3COO]-	639.24468	265.8
[M+Na-2H]-	601.20550	220.5
[M]+	580.23028	245.5
[M]-	580.23138	245.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.23811

232.3

[M+Na]+

603.22005

240.7

[M-H]-

579.22355

240.2

[M+NH4]+

598.26465

235.2

[M+K]+

619.19399

241.3

[M+H-H2O]+

563.22809

222.8

[M+HCOO]-

625.22903

245.5

[M+CH3COO]-

639.24468

265.8

[M+Na-2H]-

601.20550

220.5

[M]+

580.23028

245.5

[M]-

580.23138

245.5

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

Ps-990

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe