CID 5272540

Carbamic acid, [(1s)-2-[[4-(2-amino-4-thiazolyl)phenyl]amino]-2-oxo-1-(3-pyridinylmethyl)ethyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C22H25N5O3S
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CN=CC=C1)C(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N
InChI
InChI=1S/C22H25N5O3S/c1-22(2,3)30-21(29)27-17(11-14-5-4-10-24-12-14)19(28)25-16-8-6-15(7-9-16)18-13-31-20(23)26-18/h4-10,12-13,17H,11H2,1-3H3,(H2,23,26)(H,25,28)(H,27,29)/t17-/m0/s1
InChIKey
YRIGNGFVHFXJNM-KRWDZBQOSA-N
Compound name
tert-butyl N-[(2S)-1-[4-(2-amino-1,3-thiazol-4-yl)anilino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.16782 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.17510 204.1
[M+Na]+ 462.15704 207.4
[M-H]- 438.16054 210.9
[M+NH4]+ 457.20164 211.4
[M+K]+ 478.13098 203.1
[M+H-H2O]+ 422.16508 194.2
[M+HCOO]- 484.16602 219.3
[M+CH3COO]- 498.18167 232.5
[M+Na-2H]- 460.14249 204.1
[M]+ 439.16727 205.5
[M]- 439.16837 205.5
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.