PubChemLite - 760988-03-2 (C24H17FO6)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1/C=C/C2=CC(=C(C=C2)O)C(=O)O)F)/C=C/C3=CC(=C(C=C3)O)C(=O)O

InChI

InChI=1S/C24H17FO6/c25-20-13-16(2-1-14-5-9-21(26)18(11-14)23(28)29)4-8-17(20)7-3-15-6-10-22(27)19(12-15)24(30)31/h1-13,26-27H,(H,28,29)(H,30,31)/b2-1+,7-3+

InChIKey

DZXZHGCGNRRJEG-WMWQKROPSA-N

Compound name

5-[(E)-2-[4-[(E)-2-(3-carboxy-4-hydroxyphenyl)ethenyl]-3-fluorophenyl]ethenyl]-2-hydroxybenzoic 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]+	421.10820	197.4
[M+Na]+	443.09014	204.1
[M-H]-	419.09364	201.1
[M+NH4]+	438.13474	204.3
[M+K]+	459.06408	197.3
[M+H-H2O]+	403.09818	187.6
[M+HCOO]-	465.09912	212.1
[M+CH3COO]-	479.11477	219.4
[M+Na-2H]-	441.07559	193.8
[M]+	420.10037	195.6
[M]-	420.10147	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.10820

197.4

[M+Na]+

443.09014

204.1

[M-H]-

419.09364

201.1

[M+NH4]+

438.13474

204.3

[M+K]+

459.06408

197.3

[M+H-H2O]+

403.09818

187.6

[M+HCOO]-

465.09912

212.1

[M+CH3COO]-

479.11477

219.4

[M+Na-2H]-

441.07559

193.8

[M]+

420.10037

195.6

[M]-

420.10147

195.6

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

760988-03-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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