CID 134177894

Chembl4645487

Structural Information

Molecular Formula
C27H29N3O4
SMILES
CC1=C(C=CC=C1NC(=O)C2=CC(=CN(C2=O)C)CN3CCCC[C@H]3C(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C27H29N3O4/c1-18-21(20-9-4-3-5-10-20)11-8-12-23(18)28-25(31)22-15-19(16-29(2)26(22)32)17-30-14-7-6-13-24(30)27(33)34/h3-5,8-12,15-16,24H,6-7,13-14,17H2,1-2H3,(H,28,31)(H,33,34)/t24-/m0/s1
InChIKey
DNPQQJGPLXEEDA-DEOSSOPVSA-N
Compound name
(2S)-1-[[1-methyl-5-[(2-methyl-3-phenylphenyl)carbamoyl]-6-oxopyridin-3-yl]methyl]piperidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

459.21582 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.22310 213.0
[M+Na]+ 482.20504 216.8
[M-H]- 458.20854 221.0
[M+NH4]+ 477.24964 216.6
[M+K]+ 498.17898 210.7
[M+H-H2O]+ 442.21308 200.2
[M+HCOO]- 504.21402 226.8
[M+CH3COO]- 518.22967 236.8
[M+Na-2H]- 480.19049 210.0
[M]+ 459.21527 209.8
[M]- 459.21637 209.8
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