PubChemLite - Schembl1046473 (C25H27ClFNO5)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)[C@@H](CO)N1C=C(C(=O)C2=C1C=C(C(=C2)CC3=C(C(=CC=C3)Cl)F)OCC)C(=O)O

InChI

InChI=1S/C25H27ClFNO5/c1-4-14(3)21(13-29)28-12-18(25(31)32)24(30)17-10-16(22(33-5-2)11-20(17)28)9-15-7-6-8-19(26)23(15)27/h6-8,10-12,14,21,29H,4-5,9,13H2,1-3H3,(H,31,32)/t14-,21+/m0/s1

InChIKey

WMLGTULNLQHODN-LHSJRXKWSA-N

Compound name

6-[(3-chloro-2-fluorophenyl)methyl]-7-ethoxy-1-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-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]+	476.16348	209.8
[M+Na]+	498.14542	217.9
[M-H]-	474.14892	212.4
[M+NH4]+	493.19002	217.3
[M+K]+	514.11936	211.7
[M+H-H2O]+	458.15346	200.7
[M+HCOO]-	520.15440	218.4
[M+CH3COO]-	534.17005	236.7
[M+Na-2H]-	496.13087	205.5
[M]+	475.15565	216.4
[M]-	475.15675	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.16348

209.8

[M+Na]+

498.14542

217.9

[M-H]-

474.14892

212.4

[M+NH4]+

493.19002

217.3

[M+K]+

514.11936

211.7

[M+H-H2O]+

458.15346

200.7

[M+HCOO]-

520.15440

218.4

[M+CH3COO]-

534.17005

236.7

[M+Na-2H]-

496.13087

205.5

[M]+

475.15565

216.4

[M]-

475.15675

216.4

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

Schembl1046473

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe