CID 2761595

127106-71-2

Structural Information

Molecular Formula
C15H20N2O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)[N+](=O)[O-])CC(=O)O
InChI
InChI=1S/C15H20N2O6/c1-15(2,3)23-14(20)16-11(9-13(18)19)8-10-4-6-12(7-5-10)17(21)22/h4-7,11H,8-9H2,1-3H3,(H,16,20)(H,18,19)/t11-/m0/s1
InChIKey
HTDDLFNQWIQXQX-NSHDSACASA-N
Compound name
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-nitrophenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

324.13214 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.13942 172.1
[M+Na]+ 347.12136 175.2
[M-H]- 323.12486 173.9
[M+NH4]+ 342.16596 184.1
[M+K]+ 363.09530 170.4
[M+H-H2O]+ 307.12940 170.0
[M+HCOO]- 369.13034 192.1
[M+CH3COO]- 383.14599 200.8
[M+Na-2H]- 345.10681 175.9
[M]+ 324.13159 172.2
[M]- 324.13269 172.2
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