CID 5272509

Carbamic acid, [4-[4-[[[[(1s)-1-phenylethyl](2-pyridinylacetyl)amino]acetyl]amino]phenyl]-2-thiazolyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C31H33N5O4S
SMILES
C[C@@H](C1=CC=CC=C1)N(CC(=O)NC2=CC=C(C=C2)C3=CSC(=N3)NC(=O)OC(C)(C)C)C(=O)CC4=CC=CC=N4
InChI
InChI=1S/C31H33N5O4S/c1-21(22-10-6-5-7-11-22)36(28(38)18-25-12-8-9-17-32-25)19-27(37)33-24-15-13-23(14-16-24)26-20-41-29(34-26)35-30(39)40-31(2,3)4/h5-17,20-21H,18-19H2,1-4H3,(H,33,37)(H,34,35,39)/t21-/m0/s1
InChIKey
LXOQVRBZAHLRRQ-NRFANRHFSA-N
Compound name
tert-butyl N-[4-[4-[[2-[[(1S)-1-phenylethyl]-(2-pyridin-2-ylacetyl)amino]acetyl]amino]phenyl]-1,3-thiazol-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

571.22534 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.23262 236.2
[M+Na]+ 594.21456 236.1
[M-H]- 570.21806 246.8
[M+NH4]+ 589.25916 237.8
[M+K]+ 610.18850 232.8
[M+H-H2O]+ 554.22260 224.5
[M+HCOO]- 616.22354 249.9
[M+CH3COO]- 630.23919 259.2
[M+Na-2H]- 592.20001 234.8
[M]+ 571.22479 240.0
[M]- 571.22589 240.0
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.