PubChemLite - 911818-75-2 (C45H30O6)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=CC=C(C=C2)C(=O)O)C3=CC(=CC(=C3)C4=CC=C(C=C4)C5=CC=C(C=C5)C(=O)O)C6=CC=C(C=C6)C7=CC=C(C=C7)C(=O)O

InChI

InChI=1S/C45H30O6/c46-43(47)37-19-13-31(14-20-37)28-1-7-34(8-2-28)40-25-41(35-9-3-29(4-10-35)32-15-21-38(22-16-32)44(48)49)27-42(26-40)36-11-5-30(6-12-36)33-17-23-39(24-18-33)45(50)51/h1-27H,(H,46,47)(H,48,49)(H,50,51)

InChIKey

PEQRGMPXYDIZSX-UHFFFAOYSA-N

Compound name

4-[4-[3,5-bis[4-(4-carboxyphenyl)phenyl]phenyl]phenyl]benzoic 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]+	667.21148	261.8
[M+Na]+	689.19342	262.8
[M-H]-	665.19692	277.0
[M+NH4]+	684.23802	255.8
[M+K]+	705.16736	257.0
[M+H-H2O]+	649.20146	245.0
[M+HCOO]-	711.20240	272.8
[M+CH3COO]-	725.21805	263.7
[M+Na-2H]-	687.17887	255.4
[M]+	666.20365	257.9
[M]-	666.20475	257.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

667.21148

261.8

[M+Na]+

689.19342

262.8

[M-H]-

665.19692

277.0

[M+NH4]+

684.23802

255.8

[M+K]+

705.16736

257.0

[M+H-H2O]+

649.20146

245.0

[M+HCOO]-

711.20240

272.8

[M+CH3COO]-

725.21805

263.7

[M+Na-2H]-

687.17887

255.4

[M]+

666.20365

257.9

[M]-

666.20475

257.9

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

911818-75-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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