CID 10250021

Nmi-1182

Structural Information

Molecular Formula
C17H18N2O9
SMILES
C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-]
InChI
InChI=1S/C17H18N2O9/c1-11(12-3-4-14-8-15(25-2)6-5-13(14)7-12)17(20)26-9-16(28-19(23)24)10-27-18(21)22/h3-8,11,16H,9-10H2,1-2H3/t11-,16+/m0/s1
InChIKey
DHMLCNFGWGUOSW-MEDUHNTESA-N
Compound name
[(2R)-2,3-dinitrooxypropyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

394.10123 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.10851 187.8
[M+Na]+ 417.09045 189.3
[M-H]- 393.09395 191.0
[M+NH4]+ 412.13505 191.7
[M+K]+ 433.06439 181.7
[M+H-H2O]+ 377.09849 188.0
[M+HCOO]- 439.09943 198.5
[M+CH3COO]- 453.11508 209.1
[M+Na-2H]- 415.07590 193.5
[M]+ 394.10068 190.6
[M]- 394.10178 190.6
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.