CID 44176354

(2r)-4,4-dihydroxy-5-nitro-2-(phenylmethyl)pentanoic acid

Structural Information

Molecular Formula
C12H15NO6
SMILES
C1=CC=C(C=C1)C[C@H](CC(C[N+](=O)[O-])(O)O)C(=O)O
InChI
InChI=1S/C12H15NO6/c14-11(15)10(6-9-4-2-1-3-5-9)7-12(16,17)8-13(18)19/h1-5,10,16-17H,6-8H2,(H,14,15)/t10-/m1/s1
InChIKey
CGGNZMVODZPHHK-SNVBAGLBSA-N
Compound name
(2R)-2-benzyl-4,4-dihydroxy-5-nitropentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

269.08994 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.09722 156.8
[M+Na]+ 292.07916 160.0
[M-H]- 268.08266 155.8
[M+NH4]+ 287.12376 169.5
[M+K]+ 308.05310 154.1
[M+H-H2O]+ 252.08720 155.5
[M+HCOO]- 314.08814 174.5
[M+CH3COO]- 328.10379 182.6
[M+Na-2H]- 290.06461 162.3
[M]+ 269.08939 154.1
[M]- 269.09049 154.1
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