CID 5288988

N2-[(benzyloxy)carbonyl]-n1-[(3s)-1-cyanopyrrolidin-3-yl]-l-leucinamide

Structural Information

Molecular Formula
C19H26N4O3
SMILES
CC(C)C[C@@H](C(=O)N[C@@H]1CCN(C1)C#N)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C19H26N4O3/c1-14(2)10-17(18(24)21-16-8-9-23(11-16)13-20)22-19(25)26-12-15-6-4-3-5-7-15/h3-7,14,16-17H,8-12H2,1-2H3,(H,21,24)(H,22,25)/t16-,17+/m1/s1
InChIKey
IMTUSTXBVIALBC-SJORKVTESA-N
Compound name
benzyl N-[(2S)-1-[[(3R)-1-cyanopyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

358.2005 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.207776 189.9
[M+Na]+ 381.189718 192.9
[M-H]- 357.193224 192.3
[M+NH4]+ 376.234323 199.9
[M+K]+ 397.163658 189.6
[M+H-H2O]+ 341.197760 173.8
[M+HCOO]- 403.198701 204.6
[M+CH3COO]- 417.214351 227.0
[M+Na-2H]- 379.175166 186.4
[M]+ 358.19995142 182.7
[M]- 358.20104858 182.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe