PubChemLite - Schembl6760069 (C30H32F2N6O6)

Structural Information

Molecular Formula

SMILES

CCNC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCN(CC3)C4=C(C=C5C(=C4)N(C=C(C5=O)C(=O)O)C6CC6)F)F

InChI

InChI=1S/C30H32F2N6O6/c1-2-33-29(42)34-14-19-15-38(30(43)44-19)18-5-6-24(22(31)11-18)35-7-9-36(10-8-35)26-13-25-20(12-23(26)32)27(39)21(28(40)41)16-37(25)17-3-4-17/h5-6,11-13,16-17,19H,2-4,7-10,14-15H2,1H3,(H,40,41)(H2,33,34,42)/t19-/m0/s1

InChIKey

ZHGOUIAIZWJQQH-IBGZPJMESA-N

Compound name

1-cyclopropyl-7-[4-[4-[(5S)-5-[(ethylcarbamoylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-6-fluoro-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]+	611.24245	245.1
[M+Na]+	633.22439	250.6
[M-H]-	609.22789	252.9
[M+NH4]+	628.26899	237.3
[M+K]+	649.19833	242.8
[M+H-H2O]+	593.23243	232.5
[M+HCOO]-	655.23337	251.7
[M+CH3COO]-	669.24902	247.4
[M+Na-2H]-	631.20984	237.1
[M]+	610.23462	244.2
[M]-	610.23572	244.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.24245

245.1

[M+Na]+

633.22439

250.6

[M-H]-

609.22789

252.9

[M+NH4]+

628.26899

237.3

[M+K]+

649.19833

242.8

[M+H-H2O]+

593.23243

232.5

[M+HCOO]-

655.23337

251.7

[M+CH3COO]-

669.24902

247.4

[M+Na-2H]-

631.20984

237.1

[M]+

610.23462

244.2

[M]-

610.23572

244.2

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

Schembl6760069

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe