PubChemLite - Chembl447357 (C29H27F2N5O7)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NO1)C2=C(C=CC=C2F)F)C(=O)N3CCN(CC3)C4=C(C=C5C(=C4)N(C=C(C5=O)C(=O)O)C(C)(C)C)[N+](=O)[O-]

InChI

InChI=1S/C29H27F2N5O7/c1-15-23(25(32-43-15)24-18(30)6-5-7-19(24)31)27(38)34-10-8-33(9-11-34)21-13-20-16(12-22(21)36(41)42)26(37)17(28(39)40)14-35(20)29(2,3)4/h5-7,12-14H,8-11H2,1-4H3,(H,39,40)

InChIKey

OMFAWRKHHVWVPP-UHFFFAOYSA-N

Compound name

1-tert-butyl-7-[4-[3-(2,6-difluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-6-nitro-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]+	596.19515	240.9
[M+Na]+	618.17709	246.5
[M-H]-	594.18059	247.9
[M+NH4]+	613.22169	237.5
[M+K]+	634.15103	237.8
[M+H-H2O]+	578.18513	231.4
[M+HCOO]-	640.18607	248.0
[M+CH3COO]-	654.20172	253.8
[M+Na-2H]-	616.16254	239.6
[M]+	595.18732	240.0
[M]-	595.18842	240.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.19515

240.9

[M+Na]+

618.17709

246.5

[M-H]-

594.18059

247.9

[M+NH4]+

613.22169

237.5

[M+K]+

634.15103

237.8

[M+H-H2O]+

578.18513

231.4

[M+HCOO]-

640.18607

248.0

[M+CH3COO]-

654.20172

253.8

[M+Na-2H]-

616.16254

239.6

[M]+

595.18732

240.0

[M]-

595.18842

240.0

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

Chembl447357

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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