CID 24764442

4-[(4-bromo-2-{[(3r,5s)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)amino]-4-oxobutanoic acid

Structural Information

Molecular Formula
C18H23BrN2O4
SMILES
C[C@@H]1C[C@@H](CN(C1)C(=O)C2=C(C=CC(=C2)Br)NC(=O)CCC(=O)O)C
InChI
InChI=1S/C18H23BrN2O4/c1-11-7-12(2)10-21(9-11)18(25)14-8-13(19)3-4-15(14)20-16(22)5-6-17(23)24/h3-4,8,11-12H,5-7,9-10H2,1-2H3,(H,20,22)(H,23,24)/t11-,12+
InChIKey
JSVSGWHGYIDZFX-TXEJJXNPSA-N
Compound name
4-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]anilino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

4
Patents

410.0841 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.09138 187.4
[M+Na]+ 433.07332 193.7
[M-H]- 409.07682 192.8
[M+NH4]+ 428.11792 199.3
[M+K]+ 449.04726 182.1
[M+H-H2O]+ 393.08136 184.7
[M+HCOO]- 455.08230 200.3
[M+CH3COO]- 469.09795 220.3
[M+Na-2H]- 431.05877 185.4
[M]+ 410.08355 203.3
[M]- 410.08465 203.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe