CID 1810201

3350-19-4

Structural Information

Molecular Formula
C17H24N2O6
SMILES
CC(C)C[C@@H](C(=O)OC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)OC(C)(C)C
InChI
InChI=1S/C17H24N2O6/c1-11(2)10-14(18-16(21)25-17(3,4)5)15(20)24-13-8-6-12(7-9-13)19(22)23/h6-9,11,14H,10H2,1-5H3,(H,18,21)/t14-/m0/s1
InChIKey
HCKZUUZDQIKPEF-AWEZNQCLSA-N
Compound name
(4-nitrophenyl) (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

85
Patents

352.16342 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.170696 181.1
[M+Na]+ 375.152638 183.6
[M-H]- 351.156144 184.1
[M+NH4]+ 370.197243 192.7
[M+K]+ 391.126578 179.9
[M+H-H2O]+ 335.160680 178.7
[M+HCOO]- 397.161621 201.0
[M+CH3COO]- 411.177271 209.4
[M+Na-2H]- 373.138086 183.2
[M]+ 352.16287142 183.1
[M]- 352.16396858 183.1
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