PubChemLite - Schembl6759992 (C30H31F4N5O6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CN(C2=C(C(=C(C=C2C1=O)F)N3CCN(CC3)C4=C(C=C(C=C4)N5C[C@@H](OC5=O)CNC(=O)C)F)F)CCF

InChI

InChI=1S/C30H31F4N5O6/c1-3-44-29(42)21-16-38(7-6-31)26-20(28(21)41)13-23(33)27(25(26)34)37-10-8-36(9-11-37)24-5-4-18(12-22(24)32)39-15-19(45-30(39)43)14-35-17(2)40/h4-5,12-13,16,19H,3,6-11,14-15H2,1-2H3,(H,35,40)/t19-/m0/s1

InChIKey

FRVCGFWYSPAWLA-IBGZPJMESA-N

Compound name

ethyl 7-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-6,8-difluoro-1-(2-fluoroethyl)-4-oxoquinoline-3-carboxylate

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]+	634.22835	255.3
[M+Na]+	656.21029	261.5
[M-H]-	632.21379	259.3
[M+NH4]+	651.25489	251.7
[M+K]+	672.18423	255.2
[M+H-H2O]+	616.21833	238.8
[M+HCOO]-	678.21927	259.4
[M+CH3COO]-	692.23492	271.6
[M+Na-2H]-	654.19574	244.0
[M]+	633.22052	253.5
[M]-	633.22162	253.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

634.22835

255.3

[M+Na]+

656.21029

261.5

[M-H]-

632.21379

259.3

[M+NH4]+

651.25489

251.7

[M+K]+

672.18423

255.2

[M+H-H2O]+

616.21833

238.8

[M+HCOO]-

678.21927

259.4

[M+CH3COO]-

692.23492

271.6

[M+Na-2H]-

654.19574

244.0

[M]+

633.22052

253.5

[M]-

633.22162

253.5

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

Schembl6759992

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe