Bayiqewbfgeraf-uhfffaoysa-n (C25H20O9)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C2=CC(=C(C(=C2)C)O)C(=O)O)C3=CC(=C(C(=C3)C)O)C(=O)O)C(=O)C(=C1)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/h4-9,26-27H,1-3H3,(H,29,30)(H,31,32)(H,33,34)

InChIKey

HXRCXPSYKGMPBO-UHFFFAOYSA-N

Compound name

5-[bis(3-carboxy-4-hydroxy-5-methylphenyl)methylidene]-3-methyl-6-oxocyclohexa-1,3-diene-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]+	465.117996	201.8
[M+Na]+	487.099938	207.7
[M-H]-	463.103444	206.1
[M+NH4]+	482.144543	206.3
[M+K]+	503.073878	205.1
[M+H-H2O]+	447.107980	193.7
[M+HCOO]-	509.108921	212.9
[M+CH3COO]-	523.124571	232.4
[M+Na-2H]-	485.085386	193.9
[M]+	464.11017142	202.3
[M]-	464.11126858	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.117996

201.8

[M+Na]+

487.099938

207.7

[M-H]-

463.103444

206.1

[M+NH4]+

482.144543

206.3

[M+K]+

503.073878

205.1

[M+H-H2O]+

447.107980

193.7

[M+HCOO]-

509.108921

212.9

[M+CH3COO]-

523.124571

232.4

[M+Na-2H]-

485.085386

193.9

[M]+

464.11017142

202.3

[M]-

464.11126858

202.3

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

Bayiqewbfgeraf-uhfffaoysa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe