CID 7021882

33305-77-0

Structural Information

Molecular Formula
C14H18N2O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C14H18N2O6/c1-14(2,3)22-13(19)15-11(12(17)18)8-9-4-6-10(7-5-9)16(20)21/h4-7,11H,8H2,1-3H3,(H,15,19)(H,17,18)/t11-/m0/s1
InChIKey
XBQADBXCNQPHHY-NSHDSACASA-N
Compound name
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1400
Patents

310.1165 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.123776 167.3
[M+Na]+ 333.105718 170.8
[M-H]- 309.109224 169.3
[M+NH4]+ 328.150323 179.9
[M+K]+ 349.079658 166.3
[M+H-H2O]+ 293.113760 165.4
[M+HCOO]- 355.114701 187.7
[M+CH3COO]- 369.130351 197.8
[M+Na-2H]- 331.091166 171.6
[M]+ 310.11595142 167.1
[M]- 310.11704858 167.1
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

No patent data available for this compound.