PubChemLite - 921619-91-2 (C28H18O8)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=CC=C(C=C2)C3=CC(=CC(=C3)C(=O)O)C(=O)O)C4=CC(=CC(=C4)C(=O)O)C(=O)O

InChI

InChI=1S/C28H18O8/c29-25(30)21-9-19(10-22(13-21)26(31)32)17-5-1-15(2-6-17)16-3-7-18(8-4-16)20-11-23(27(33)34)14-24(12-20)28(35)36/h1-14H,(H,29,30)(H,31,32)(H,33,34)(H,35,36)

InChIKey

UMTUQDSLNCYCDQ-UHFFFAOYSA-N

Compound name

5-[4-[4-(3,5-dicarboxyphenyl)phenyl]phenyl]benzene-1,3-dicarboxylic 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]+	483.10744	209.6
[M+Na]+	505.08938	213.7
[M-H]-	481.09288	217.4
[M+NH4]+	500.13398	212.4
[M+K]+	521.06332	210.3
[M+H-H2O]+	465.09742	198.9
[M+HCOO]-	527.09836	223.2
[M+CH3COO]-	541.11401	233.3
[M+Na-2H]-	503.07483	205.4
[M]+	482.09961	209.2
[M]-	482.10071	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.10744

209.6

[M+Na]+

505.08938

213.7

[M-H]-

481.09288

217.4

[M+NH4]+

500.13398

212.4

[M+K]+

521.06332

210.3

[M+H-H2O]+

465.09742

198.9

[M+HCOO]-

527.09836

223.2

[M+CH3COO]-

541.11401

233.3

[M+Na-2H]-

503.07483

205.4

[M]+

482.09961

209.2

[M]-

482.10071

209.2

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

921619-91-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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