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

1331
Patents

347.1369 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.144176 181.2
[M+Na]+ 370.126118 185.3
[M-H]- 346.129624 184.8
[M+NH4]+ 365.170723 194.1
[M+K]+ 386.100058 179.8
[M+H-H2O]+ 330.134160 177.6
[M+HCOO]- 392.135101 202.4
[M+CH3COO]- 406.150751 207.6
[M+Na-2H]- 368.111566 185.4
[M]+ 347.13635142 186.0
[M]- 347.13744858 186.0
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