CID 7010530

16948-38-2

Structural Information

Molecular Formula
C17H24N2O6
SMILES
CC[C@H](C)[C@@H](C(=O)OC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)OC(C)(C)C
InChI
InChI=1S/C17H24N2O6/c1-6-11(2)14(18-16(21)25-17(3,4)5)15(20)24-13-9-7-12(8-10-13)19(22)23/h7-11,14H,6H2,1-5H3,(H,18,21)/t11-,14-/m0/s1
InChIKey
RFSVHANJROIWPM-FZMZJTMJSA-N
Compound name
(4-nitrophenyl) (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
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

No literature data available for this compound.

Patent stripe

patents stripe