CID 9884642

Naproxcinod

Structural Information

Molecular Formula
C18H21NO6
SMILES
C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCCCCO[N+](=O)[O-]
InChI
InChI=1S/C18H21NO6/c1-13(18(20)24-9-3-4-10-25-19(21)22)14-5-6-16-12-17(23-2)8-7-15(16)11-14/h5-8,11-13H,3-4,9-10H2,1-2H3/t13-/m0/s1
InChIKey
AKFJWRDCWYYTIG-ZDUSSCGKSA-N
Compound name
4-nitrooxybutyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

56
References

1408
Patents

347.1369 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.14418 178.1
[M+Na]+ 370.12612 189.8
[M+NH4]+ 365.17072 184.1
[M+K]+ 386.10006 186.7
[M-H]- 346.12962 180.2
[M+Na-2H]- 368.11157 181.9
[M]+ 347.13635 180.1
[M]- 347.13745 180.1
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