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

133
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 208.4
[M+Na]+ 490.21600 219.8
[M-H]- 466.21950 218.5
[M+NH4]+ 485.26060 220.4
[M+K]+ 506.18994 214.3
[M+H-H2O]+ 450.22404 200.2
[M+HCOO]- 512.22498 218.6
[M+CH3COO]- 526.24063 230.7
[M+Na-2H]- 488.20145 201.3
[M]+ 467.22623 204.0
[M]- 467.22733 204.0
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