PubChemLite - 287930-78-3 (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	213.1
[M+Na]+	480.13369	230.6
[M+NH4]+	475.17829	220.4
[M+K]+	496.10763	219.7
[M-H]-	456.13719	219.4
[M+Na-2H]-	478.11914	222.3
[M]+	457.14392	217.9
[M]-	457.14502	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.15175

213.1

[M+Na]+

480.13369

230.6

[M+NH4]+

475.17829

220.4

[M+K]+

496.10763

219.7

[M-H]-

456.13719

219.4

[M+Na-2H]-

478.11914

222.3

[M]+

457.14392

217.9

[M]-

457.14502

217.9

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

287930-78-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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