CID 97647

Z-leu-onp

Structural Information

Molecular Formula

C₂₀H₂₂N₂O₆

SMILES

CC(C)C[C@@H](C(=O)OC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C20H22N2O6/c1-14(2)12-18(21-20(24)27-13-15-6-4-3-5-7-15)19(23)28-17-10-8-16(9-11-17)22(25)26/h3-11,14,18H,12-13H2,1-2H3,(H,21,24)/t18-/m0/s1

InChIKey

UALXQWNUXKECJD-SFHVURJKSA-N

Compound name

(4-nitrophenyl) (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 79
Patents: 386.1478 Da
Monoisotopic Mass: 4.5
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]+	387.155076	190.9
[M+Na]+	409.137018	192.0
[M-H]-	385.140524	196.4
[M+NH4]+	404.181623	200.0
[M+K]+	425.110958	186.8
[M+H-H2O]+	369.145060	185.9
[M+HCOO]-	431.146001	212.3
[M+CH3COO]-	445.161651	214.8
[M+Na-2H]-	407.122466	192.3
[M]+	386.14725142	191.7
[M]-	386.14834858	191.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.