Ns00117057 (C27H31ClFNO8)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1(C2=CC=C(C=C2)Cl)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)CCCC(=O)C4=CC=C(C=C4)F

InChI

InChI=1S/C27H31ClFNO8/c28-18-7-5-17(6-8-18)27(38-26-23(34)21(32)22(33)24(37-26)25(35)36)11-14-30(15-12-27)13-1-2-20(31)16-3-9-19(29)10-4-16/h3-10,21-24,26,32-34H,1-2,11-15H2,(H,35,36)/t21-,22-,23+,24-,26?/m0/s1

InChIKey

ZFNLYKVTHNLKNZ-BFZHNPFYSA-N

Compound name

(2S,3S,4S,5R)-6-[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]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]+	552.179516	225.5
[M+Na]+	574.161458	227.7
[M-H]-	550.164964	229.8
[M+NH4]+	569.206063	226.6
[M+K]+	590.135398	224.5
[M+H-H2O]+	534.169500	215.0
[M+HCOO]-	596.170441	225.4
[M+CH3COO]-	610.186091	241.9
[M+Na-2H]-	572.146906	219.5
[M]+	551.17169142	223.2
[M]-	551.17278858	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.179516

225.5

[M+Na]+

574.161458

227.7

[M-H]-

550.164964

229.8

[M+NH4]+

569.206063

226.6

[M+K]+

590.135398

224.5

[M+H-H2O]+

534.169500

215.0

[M+HCOO]-

596.170441

225.4

[M+CH3COO]-

610.186091

241.9

[M+Na-2H]-

572.146906

219.5

[M]+

551.17169142

223.2

[M]-

551.17278858

223.2

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

Ns00117057

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe