PubChemLite - 121661-28-7 (C25H25Cl2NO4)

Structural Information

Molecular Formula

SMILES

CC(C)C1=NC2=C(C=C(C=C2)Cl)C(=C1/C=C/C(CC(CC(=O)O)O)O)C3=CC=CC=C3Cl

InChI

InChI=1S/C25H25Cl2NO4/c1-14(2)25-19(9-8-16(29)12-17(30)13-23(31)32)24(18-5-3-4-6-21(18)27)20-11-15(26)7-10-22(20)28-25/h3-11,14,16-17,29-30H,12-13H2,1-2H3,(H,31,32)/b9-8+

InChIKey

DHYGKYOZRRWZDS-CMDGGOBGSA-N

Compound name

(E)-7-[6-chloro-4-(2-chlorophenyl)-2-propan-2-ylquinolin-3-yl]-3,5-dihydroxyhept-6-enoic 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]+	474.12334	205.5
[M+Na]+	496.10528	211.9
[M-H]-	472.10878	207.1
[M+NH4]+	491.14988	212.8
[M+K]+	512.07922	204.2
[M+H-H2O]+	456.11332	198.9
[M+HCOO]-	518.11426	208.1
[M+CH3COO]-	532.12991	231.1
[M+Na-2H]-	494.09073	201.4
[M]+	473.11551	210.2
[M]-	473.11661	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.12334

205.5

[M+Na]+

496.10528

211.9

[M-H]-

472.10878

207.1

[M+NH4]+

491.14988

212.8

[M+K]+

512.07922

204.2

[M+H-H2O]+

456.11332

198.9

[M+HCOO]-

518.11426

208.1

[M+CH3COO]-

532.12991

231.1

[M+Na-2H]-

494.09073

201.4

[M]+

473.11551

210.2

[M]-

473.11661

210.2

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

121661-28-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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