CID 5272326

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

Structural Information

Molecular Formula
C29H35N5O4S
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)C(=O)N(CC2=CC=CC=C2)CC(=O)NC3=CC=C(C=C3)C4=CSC(=N4)N
InChI
InChI=1S/C29H35N5O4S/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/h4-12,19,22H,13-18H2,1-3H3,(H2,30,32)(H,31,35)
InChIKey
GUUIHSFGYPMHLP-UHFFFAOYSA-N
Compound name
tert-butyl 4-[[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-benzylcarbamoyl]piperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

549.24097 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.24825 229.9
[M+Na]+ 572.23019 229.1
[M-H]- 548.23369 239.3
[M+NH4]+ 567.27479 232.4
[M+K]+ 588.20413 225.8
[M+H-H2O]+ 532.23823 218.9
[M+HCOO]- 594.23917 240.5
[M+CH3COO]- 608.25482 255.1
[M+Na-2H]- 570.21564 226.2
[M]+ 549.24042 229.2
[M]- 549.24152 229.2
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.