CID 13003391

Schembl11771667

Structural Information

Molecular Formula
C20H22N2O6
SMILES
CCC(C)[C@@H](C(=O)OC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C20H22N2O6/c1-3-14(2)18(21-20(24)27-13-15-7-5-4-6-8-15)19(23)28-17-11-9-16(10-12-17)22(25)26/h4-12,14,18H,3,13H2,1-2H3,(H,21,24)/t14?,18-/m0/s1
InChIKey
NJDZCCJYUBNBMK-IBYPIGCZSA-N
Compound name
(4-nitrophenyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
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

No literature data available for this compound.

Patent stripe

patents stripe