Benzoic acid, 2-[(3s)-3-[3-[(1e)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl]-, methyl ester, hydrate (1:1) (C28H24ClNO3)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=CC=CC=C1CC[C@@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)O

InChI

InChI=1S/C28H24ClNO3/c1-33-28(32)25-8-3-2-6-20(25)12-16-27(31)22-7-4-5-19(17-22)9-14-24-15-11-21-10-13-23(29)18-26(21)30-24/h2-11,13-15,17-18,27,31H,12,16H2,1H3/b14-9+/t27-/m0/s1

InChIKey

KPCSDMZEMDMWKQ-SPNSGGJLSA-N

Compound name

methyl 2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]benzoate

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]+	458.15175	212.2
[M+Na]+	480.13369	218.6
[M-H]-	456.13719	219.1
[M+NH4]+	475.17829	219.8
[M+K]+	496.10763	210.1
[M+H-H2O]+	440.14173	201.2
[M+HCOO]-	502.14267	223.9
[M+CH3COO]-	516.15832	219.5
[M+Na-2H]-	478.11914	212.1
[M]+	457.14392	215.9
[M]-	457.14502	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.15175

212.2

[M+Na]+

480.13369

218.6

[M-H]-

456.13719

219.1

[M+NH4]+

475.17829

219.8

[M+K]+

496.10763

210.1

[M+H-H2O]+

440.14173

201.2

[M+HCOO]-

502.14267

223.9

[M+CH3COO]-

516.15832

219.5

[M+Na-2H]-

478.11914

212.1

[M]+

457.14392

215.9

[M]-

457.14502

215.9

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

Benzoic acid, 2-[(3s)-3-[3-[(1e)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-hydroxypropyl]-, methyl ester, hydrate (1:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe