CID 5272478

Carbamic acid, [3-[[4-(2-amino-4-thiazolyl)phenyl]amino]-3-oxopropyl](cyclohexylmethyl)-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C24H34N4O3S
SMILES
CC(C)(C)OC(=O)N(CCC(=O)NC1=CC=C(C=C1)C2=CSC(=N2)N)CC3CCCCC3
InChI
InChI=1S/C24H34N4O3S/c1-24(2,3)31-23(30)28(15-17-7-5-4-6-8-17)14-13-21(29)26-19-11-9-18(10-12-19)20-16-32-22(25)27-20/h9-12,16-17H,4-8,13-15H2,1-3H3,(H2,25,27)(H,26,29)
InChIKey
SWMGDZDCYYMPNR-UHFFFAOYSA-N
Compound name
tert-butyl N-[3-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-oxopropyl]-N-(cyclohexylmethyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.23517 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.24245 211.2
[M+Na]+ 481.22439 211.1
[M-H]- 457.22789 218.7
[M+NH4]+ 476.26899 219.5
[M+K]+ 497.19833 208.0
[M+H-H2O]+ 441.23243 201.5
[M+HCOO]- 503.23337 224.1
[M+CH3COO]- 517.24902 239.0
[M+Na-2H]- 479.20984 207.8
[M]+ 458.23462 210.5
[M]- 458.23572 210.5
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.