CID 131770057

N-carbamoyl glucuronide lorcaserin

Structural Information

Molecular Formula
C21H28ClNO5
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

compound 2d structure
1
Annotation Hits

0
References

5
Patents

409.1656 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.