160962-46-9 (C24H28FN3O10)

Structural Information

Molecular Formula

SMILES

C[C@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O

InChI

InChI=1S/C24H28FN3O10/c1-10-9-36-20-14-11(7-13(25)15(20)27-5-3-26(2)4-6-27)16(29)12(8-28(10)14)23(35)38-24-19(32)17(30)18(31)21(37-24)22(33)34/h7-8,10,17-19,21,24,30-32H,3-6,9H2,1-2H3,(H,33,34)/t10-,17-,18-,19+,21-,24-/m0/s1

InChIKey

GACUZKDACXKMSN-VVQRKAEQSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]oxy-3,4,5-trihydroxyoxane-2-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]+	538.183116	228.6
[M+Na]+	560.165058	232.3
[M-H]-	536.168564	229.6
[M+NH4]+	555.209663	225.8
[M+K]+	576.138998	232.1
[M+H-H2O]+	520.173100	216.5
[M+HCOO]-	582.174041	225.0
[M+CH3COO]-	596.189691	249.3
[M+Na-2H]-	558.150506	222.6
[M]+	537.17529142	226.9
[M]-	537.17638858	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.183116

228.6

[M+Na]+

560.165058

232.3

[M-H]-

536.168564

229.6

[M+NH4]+

555.209663

225.8

[M+K]+

576.138998

232.1

[M+H-H2O]+

520.173100

216.5

[M+HCOO]-

582.174041

225.0

[M+CH3COO]-

596.189691

249.3

[M+Na-2H]-

558.150506

222.6

[M]+

537.17529142

226.9

[M]-

537.17638858

226.9

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

160962-46-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe