CID 24946280

1024033-43-9

Structural Information

Molecular Formula
C22H33N3O3S
SMILES
CCCSC1=C(C=CC(=N1)N2CCC[C@H](C2)CC(=O)O)C(=O)NC3CCCCC3
InChI
InChI=1S/C22H33N3O3S/c1-2-13-29-22-18(21(28)23-17-8-4-3-5-9-17)10-11-19(24-22)25-12-6-7-16(15-25)14-20(26)27/h10-11,16-17H,2-9,12-15H2,1H3,(H,23,28)(H,26,27)/t16-/m0/s1
InChIKey
NCDZABJPWMBMIQ-INIZCTEOSA-N
Compound name
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

10
References

269
Patents

419.22427 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.231546 200.4
[M+Na]+ 442.213488 199.8
[M-H]- 418.216994 203.2
[M+NH4]+ 437.258093 206.3
[M+K]+ 458.187428 194.4
[M+H-H2O]+ 402.221530 190.1
[M+HCOO]- 464.222471 205.7
[M+CH3COO]- 478.238121 224.8
[M+Na-2H]- 440.198936 195.3
[M]+ 419.22372142 194.8
[M]- 419.22481858 194.8
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