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

1321
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 181.2
[M+Na]+ 370.12612 185.3
[M-H]- 346.12962 184.8
[M+NH4]+ 365.17072 194.1
[M+K]+ 386.10006 179.8
[M+H-H2O]+ 330.13416 177.6
[M+HCOO]- 392.13510 202.4
[M+CH3COO]- 406.15075 207.6
[M+Na-2H]- 368.11157 185.4
[M]+ 347.13635 186.0
[M]- 347.13745 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.