CID 5272384

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.2195 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.22678 207.1
[M+Na]+ 467.20872 207.4
[M-H]- 443.21222 214.9
[M+NH4]+ 462.25332 216.0
[M+K]+ 483.18266 204.5
[M+H-H2O]+ 427.21676 197.6
[M+HCOO]- 489.21770 220.4
[M+CH3COO]- 503.23335 236.1
[M+Na-2H]- 465.19417 204.1
[M]+ 444.21895 206.1
[M]- 444.22005 206.1
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.