PubChemLite - Schembl1045142 (C26H29ClFNO5)

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)OC(C)C)C(=O)O

InChI

InChI=1S/C26H29ClFNO5/c1-5-15(4)22(13-30)29-12-19(26(32)33)25(31)18-10-17(23(11-21(18)29)34-14(2)3)9-16-7-6-8-20(27)24(16)28/h6-8,10-12,14-15,22,30H,5,9,13H2,1-4H3,(H,32,33)/t15-,22+/m0/s1

InChIKey

PVJPONSBRMDEFU-OYHNWAKOSA-N

Compound name

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-7-propan-2-yloxyquinoline-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]+	490.17908	212.9
[M+Na]+	512.16102	220.2
[M-H]-	488.16452	215.4
[M+NH4]+	507.20562	219.8
[M+K]+	528.13496	214.5
[M+H-H2O]+	472.16906	203.9
[M+HCOO]-	534.17000	220.2
[M+CH3COO]-	548.18565	240.5
[M+Na-2H]-	510.14647	207.1
[M]+	489.17125	219.3
[M]-	489.17235	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.17908

212.9

[M+Na]+

512.16102

220.2

[M-H]-

488.16452

215.4

[M+NH4]+

507.20562

219.8

[M+K]+

528.13496

214.5

[M+H-H2O]+

472.16906

203.9

[M+HCOO]-

534.17000

220.2

[M+CH3COO]-

548.18565

240.5

[M+Na-2H]-

510.14647

207.1

[M]+

489.17125

219.3

[M]-

489.17235

219.3

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

Schembl1045142

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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