CID 487045

Carbamic acid, [(1s,2s)-3-[[(1r,2r)-2-[[(1,1-dimethylethyl)amino]carbonyl]cyclopentyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C25H41N3O4
SMILES
CC(C)(C)NC(=O)[C@@H]1CCC[C@H]1NC[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C25H41N3O4/c1-24(2,3)28-22(30)18-13-10-14-19(18)26-16-21(29)20(15-17-11-8-7-9-12-17)27-23(31)32-25(4,5)6/h7-9,11-12,18-21,26,29H,10,13-16H2,1-6H3,(H,27,31)(H,28,30)/t18-,19-,20+,21+/m1/s1
InChIKey
NDFLKJAJJCUUCZ-CGXNFDGLSA-N
Compound name
tert-butyl N-[(2S,3S)-4-[[(1R,2R)-2-(tert-butylcarbamoyl)cyclopentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

447.3097 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.31698 211.4
[M+Na]+ 470.29892 208.8
[M-H]- 446.30242 214.8
[M+NH4]+ 465.34352 220.1
[M+K]+ 486.27286 207.7
[M+H-H2O]+ 430.30696 203.8
[M+HCOO]- 492.30790 225.6
[M+CH3COO]- 506.32355 237.2
[M+Na-2H]- 468.28437 208.4
[M]+ 447.30915 209.1
[M]- 447.31025 209.1
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.