Chembl3527396 (C27H32ClFNO9)

Structural Information

Molecular Formula

SMILES

C1C[N+](CCC1(C2=CC=C(C=C2)Cl)O)(CCCC(=O)C3=CC=C(C=C3)F)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C27H31ClFNO9/c28-18-7-5-17(6-8-18)27(37)11-14-30(15-12-27,13-1-2-20(31)16-3-9-19(29)10-4-16)39-26-23(34)21(32)22(33)24(38-26)25(35)36/h3-10,21-24,26,32-34,37H,1-2,11-15H2/p+1/t21-,22-,23+,24-,26-,27?,30?/m0/s1

InChIKey

MBLMQXUEJPCNQG-CERCPEJVSA-O

Compound name

(2S,3S,4S,5R,6S)-6-[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-4-hydroxypiperidin-1-ium-1-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]+	569.182276	228.1
[M+Na]+	591.164218	230.0
[M-H]-	567.167724	231.4
[M+NH4]+	586.208823	229.6
[M+K]+	607.138158	221.6
[M+H-H2O]+	551.172260	221.2
[M+HCOO]-	613.173201	226.1
[M+CH3COO]-	627.188851	233.8
[M+Na-2H]-	589.149666	226.3
[M]+	568.17445142	224.4
[M]-	568.17554858	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.182276

228.1

[M+Na]+

591.164218

230.0

[M-H]-

567.167724

231.4

[M+NH4]+

586.208823

229.6

[M+K]+

607.138158

221.6

[M+H-H2O]+

551.172260

221.2

[M+HCOO]-

613.173201

226.1

[M+CH3COO]-

627.188851

233.8

[M+Na-2H]-

589.149666

226.3

[M]+

568.17445142

224.4

[M]-

568.17554858

224.4

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

Chembl3527396

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe