CID 5288988

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

Structural Information

Molecular Formula

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

1
Annotation Hits: 0
References: 6
Patents: 358.2005 Da
Monoisotopic Mass: 3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	359.20778	189.9
[M+Na]+	381.18972	192.9
[M-H]-	357.19322	192.3
[M+NH4]+	376.23432	199.9
[M+K]+	397.16366	189.6
[M+H-H2O]+	341.19776	173.8
[M+HCOO]-	403.19870	204.6
[M+CH3COO]-	417.21435	227.0
[M+Na-2H]-	379.17517	186.4
[M]+	358.19995	182.7
[M]-	358.20105	182.7

Literature stripe

Patent stripe