PubChemLite - Dtxsid70701678 (C25H20O9)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1)C(=O)O)O)/C(=C\2/C=C(C(=O)C(=C2)C(=O)O)C)/C3=CC(=C(C(=C3)C)O)C(=O)O

InChI

InChI=1S/C25H20O9/c1-10-4-15(22(28)16(5-10)23(29)30)19(13-6-11(2)20(26)17(8-13)24(31)32)14-7-12(3)21(27)18(9-14)25(33)34/h4-9,26,28H,1-3H3,(H,29,30)(H,31,32)(H,33,34)/b19-14-

InChIKey

BAYIQEWBFGERAF-RGEXLXHISA-N

Compound name

3-[(Z)-(3-carboxy-4-hydroxy-5-methylphenyl)-(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxy-5-methylbenzoic 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]+	465.11800	201.8
[M+Na]+	487.09994	207.7
[M-H]-	463.10344	206.1
[M+NH4]+	482.14454	206.3
[M+K]+	503.07388	205.1
[M+H-H2O]+	447.10798	193.7
[M+HCOO]-	509.10892	212.9
[M+CH3COO]-	523.12457	232.4
[M+Na-2H]-	485.08539	193.9
[M]+	464.11017	202.3
[M]-	464.11127	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.11800

201.8

[M+Na]+

487.09994

207.7

[M-H]-

463.10344

206.1

[M+NH4]+

482.14454

206.3

[M+K]+

503.07388

205.1

[M+H-H2O]+

447.10798

193.7

[M+HCOO]-

509.10892

212.9

[M+CH3COO]-

523.12457

232.4

[M+Na-2H]-

485.08539

193.9

[M]+

464.11017

202.3

[M]-

464.11127

202.3

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

Dtxsid70701678

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe