CID 102853

Einecs 219-988-1

Structural Information

Molecular Formula
C22H33N3O8
SMILES
CC(C)(C)OC(=O)NCCCCC(C(=O)OC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)OC(C)(C)C
InChI
InChI=1S/C22H33N3O8/c1-21(2,3)32-19(27)23-14-8-7-9-17(24-20(28)33-22(4,5)6)18(26)31-16-12-10-15(11-13-16)25(29)30/h10-13,17H,7-9,14H2,1-6H3,(H,23,27)(H,24,28)
InChIKey
LYUXBTAUKJETMS-UHFFFAOYSA-N
Compound name
(4-nitrophenyl) 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

132
Patents

467.22678 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.23406 219.0
[M+Na]+ 490.21600 224.6
[M+NH4]+ 485.26060 227.5
[M+K]+ 506.18994 232.0
[M-H]- 466.21950 215.5
[M+Na-2H]- 488.20145 213.8
[M]+ 467.22623 221.1
[M]- 467.22733 221.1
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