CID 10474776

247580-43-4

Structural Information

Molecular Formula
C21H18N2O5
SMILES
COC(=O)[C@H](CC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C21H18N2O5/c1-28-21(25)19(13-14-9-11-16(12-10-14)23(26)27)22-20(24)18-8-4-6-15-5-2-3-7-17(15)18/h2-12,19H,13H2,1H3,(H,22,24)/t19-/m0/s1
InChIKey
VMFGCGRAIBLAFY-IBGZPJMESA-N
Compound name
methyl (2S)-2-(naphthalene-1-carbonylamino)-3-(4-nitrophenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

70
Patents

378.12158 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.128856 186.7
[M+Na]+ 401.110798 189.5
[M-H]- 377.114304 193.3
[M+NH4]+ 396.155403 197.1
[M+K]+ 417.084738 182.5
[M+H-H2O]+ 361.118840 181.7
[M+HCOO]- 423.119781 208.0
[M+CH3COO]- 437.135431 214.8
[M+Na-2H]- 399.096246 191.2
[M]+ 378.12103142 186.2
[M]- 378.12212858 186.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe