PubChemLite - N-carbamoyl glucuronide lorcaserin (C21H28ClNO5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@H]([C@@H](OC([C@H]1C)OC(=O)N2CCC3=C(C=C(C=C3)Cl)C(C2)C)C(=O)O)C

InChI

InChI=1S/C21H28ClNO5/c1-11-10-23(8-7-15-5-6-16(22)9-17(11)15)21(26)28-20-14(4)12(2)13(3)18(27-20)19(24)25/h5-6,9,11-14,18,20H,7-8,10H2,1-4H3,(H,24,25)/t11?,12-,13-,14+,18-,20?/m1/s1

InChIKey

DGFKLWZCLRDMAF-IJQUCLSUSA-N

Compound name

(2R,3R,4R,5S)-6-(7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)oxy-3,4,5-trimethyloxane-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]+	410.17288	192.0
[M+Na]+	432.15482	197.7
[M-H]-	408.15832	198.1
[M+NH4]+	427.19942	201.5
[M+K]+	448.12876	199.8
[M+H-H2O]+	392.16286	185.1
[M+HCOO]-	454.16380	198.1
[M+CH3COO]-	468.17945	223.9
[M+Na-2H]-	430.14027	188.2
[M]+	409.16505	190.9
[M]-	409.16615	190.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.17288

192.0

[M+Na]+

432.15482

197.7

[M-H]-

408.15832

198.1

[M+NH4]+

427.19942

201.5

[M+K]+

448.12876

199.8

[M+H-H2O]+

392.16286

185.1

[M+HCOO]-

454.16380

198.1

[M+CH3COO]-

468.17945

223.9

[M+Na-2H]-

430.14027

188.2

[M]+

409.16505

190.9

[M]-

409.16615

190.9

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

N-carbamoyl glucuronide lorcaserin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe