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

Adduct m/z Predicted CCS (Ų)
[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
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