CID 5272345

1-piperidinecarboxylic acid, 4-[[[2-[[4-(2-amino-4-thiazolyl)phenyl]amino]-2-oxoethyl](cyclohexylmethyl)amino]carbonyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C29H41N5O4S
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)C(=O)N(CC2CCCCC2)CC(=O)NC3=CC=C(C=C3)C4=CSC(=N4)N
InChI
InChI=1S/C29H41N5O4S/c1-29(2,3)38-28(37)33-15-13-22(14-16-33)26(36)34(17-20-7-5-4-6-8-20)18-25(35)31-23-11-9-21(10-12-23)24-19-39-27(30)32-24/h9-12,19-20,22H,4-8,13-18H2,1-3H3,(H2,30,32)(H,31,35)
InChIKey
KLDFALUCHJBFFB-UHFFFAOYSA-N
Compound name
tert-butyl 4-[[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-(cyclohexylmethyl)carbamoyl]piperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

555.2879 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.29518 230.1
[M+Na]+ 578.27712 226.5
[M-H]- 554.28062 238.1
[M+NH4]+ 573.32172 232.3
[M+K]+ 594.25106 223.8
[M+H-H2O]+ 538.28516 219.5
[M+HCOO]- 600.28610 236.7
[M+CH3COO]- 614.30175 256.5
[M+Na-2H]- 576.26257 224.1
[M]+ 555.28735 225.6
[M]- 555.28845 225.6
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.