CID 215153

Corynecin ii

Structural Information

Molecular Formula
C12H16N2O5
SMILES
CCC(=O)N[C@H](CO)[C@@H](C1=CC=C(C=C1)[N+](=O)[O-])O
InChI
InChI=1S/C12H16N2O5/c1-2-11(16)13-10(7-15)12(17)8-3-5-9(6-4-8)14(18)19/h3-6,10,12,15,17H,2,7H2,1H3,(H,13,16)/t10-,12-/m1/s1
InChIKey
LJMULVALRTTYIT-ZYHUDNBSSA-N
Compound name
N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

268.10593 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.11321 158.2
[M+Na]+ 291.09515 166.6
[M+NH4]+ 286.13975 163.0
[M+K]+ 307.06909 166.6
[M-H]- 267.09865 158.6
[M+Na-2H]- 289.08060 160.6
[M]+ 268.10538 158.8
[M]- 268.10648 158.8
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

No patent data available for this compound.