PubChemLite - Schembl1046231 (C27H29ClFNO5)

Structural Information

Molecular Formula

SMILES

CCOC1=CC2=C(C=C1CC3=C(C(=CC=C3)Cl)F)C(=O)C(=CN2[C@H](CO)C4CCCCC4)C(=O)O

InChI

InChI=1S/C27H29ClFNO5/c1-2-35-24-13-22-19(12-18(24)11-17-9-6-10-21(28)25(17)29)26(32)20(27(33)34)14-30(22)23(15-31)16-7-4-3-5-8-16/h6,9-10,12-14,16,23,31H,2-5,7-8,11,15H2,1H3,(H,33,34)/t23-/m1/s1

InChIKey

ONJHABMVEMYTRF-HSZRJFAPSA-N

Compound name

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(1S)-1-cyclohexyl-2-hydroxyethyl]-7-ethoxy-4-oxoquinoline-3-carboxylic 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]+	502.17908	217.9
[M+Na]+	524.16102	223.4
[M-H]-	500.16452	222.3
[M+NH4]+	519.20562	223.4
[M+K]+	540.13496	216.6
[M+H-H2O]+	484.16906	207.0
[M+HCOO]-	546.17000	223.5
[M+CH3COO]-	560.18565	239.1
[M+Na-2H]-	522.14647	213.0
[M]+	501.17125	218.8
[M]-	501.17235	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.17908

217.9

[M+Na]+

524.16102

223.4

[M-H]-

500.16452

222.3

[M+NH4]+

519.20562

223.4

[M+K]+

540.13496

216.6

[M+H-H2O]+

484.16906

207.0

[M+HCOO]-

546.17000

223.5

[M+CH3COO]-

560.18565

239.1

[M+Na-2H]-

522.14647

213.0

[M]+

501.17125

218.8

[M]-

501.17235

218.8

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

Schembl1046231

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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