CID 5272538

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

Structural Information

Molecular Formula
C23H32N4O3S
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)C(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N
InChI
InChI=1S/C23H32N4O3S/c1-23(2,3)30-22(29)27-18(13-15-7-5-4-6-8-15)20(28)25-17-11-9-16(10-12-17)19-14-31-21(24)26-19/h9-12,14-15,18H,4-8,13H2,1-3H3,(H2,24,26)(H,25,28)(H,27,29)/t18-/m0/s1
InChIKey
RZVMLEABSNSCMV-SFHVURJKSA-N
Compound name
tert-butyl N-[(2S)-1-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-cyclohexyl-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.2195 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.22678 206.2
[M+Na]+ 467.20872 206.0
[M-H]- 443.21222 212.5
[M+NH4]+ 462.25332 214.3
[M+K]+ 483.18266 202.4
[M+H-H2O]+ 427.21676 197.0
[M+HCOO]- 489.21770 218.0
[M+CH3COO]- 503.23335 233.9
[M+Na-2H]- 465.19417 202.9
[M]+ 444.21895 203.4
[M]- 444.22005 203.4
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.