PubChemLite - Terphenyl scaffold, 15 (C34H42O5)

Structural Information

Molecular Formula

SMILES

CC(C)CC1=C(C=CC(=C1)CCC(=O)O)C2=CC(=C(C=C2)C3=CC(=C(C=C3)OCC(=O)O)CC(C)C)C(C)C

InChI

InChI=1S/C34H42O5/c1-21(2)15-27-17-24(8-14-33(35)36)7-11-29(27)26-9-12-30(31(19-26)23(5)6)25-10-13-32(39-20-34(37)38)28(18-25)16-22(3)4/h7,9-13,17-19,21-23H,8,14-16,20H2,1-6H3,(H,35,36)(H,37,38)

InChIKey

BKSQCQXBTKYXJE-UHFFFAOYSA-N

Compound name

3-[4-[4-[4-(carboxymethoxy)-3-(2-methylpropyl)phenyl]-3-propan-2-ylphenyl]-3-(2-methylpropyl)phenyl]propanoic 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]+	531.31048	234.0
[M+Na]+	553.29242	235.6
[M-H]-	529.29592	239.8
[M+NH4]+	548.33702	237.6
[M+K]+	569.26636	231.4
[M+H-H2O]+	513.30046	223.6
[M+HCOO]-	575.30140	245.8
[M+CH3COO]-	589.31705	252.6
[M+Na-2H]-	551.27787	223.5
[M]+	530.30265	238.5
[M]-	530.30375	238.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.31048

234.0

[M+Na]+

553.29242

235.6

[M-H]-

529.29592

239.8

[M+NH4]+

548.33702

237.6

[M+K]+

569.26636

231.4

[M+H-H2O]+

513.30046

223.6

[M+HCOO]-

575.30140

245.8

[M+CH3COO]-

589.31705

252.6

[M+Na-2H]-

551.27787

223.5

[M]+

530.30265

238.5

[M]-

530.30375

238.5

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

Terphenyl scaffold, 15

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe