CID 73556654

Cyclopentanecarboxylic acid, 3-nitro-4,5-dioxo-2-undecyl-, ethyl ester, ion(1-), sodium

Structural Information

Molecular Formula
C19H31NO6
SMILES
CCCCCCCCCCCC1C(C(=O)C(=C1C(=O)OCC)O)[N+](=O)[O-]
InChI
InChI=1S/C19H31NO6/c1-3-5-6-7-8-9-10-11-12-13-14-15(19(23)26-4-2)17(21)18(22)16(14)20(24)25/h14,16,21H,3-13H2,1-2H3
InChIKey
SCGGMDXQDBVADS-UHFFFAOYSA-N
Compound name
ethyl 2-hydroxy-4-nitro-3-oxo-5-undecylcyclopentene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.21515 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.22243 190.7
[M+Na]+ 392.20437 197.9
[M+NH4]+ 387.24897 194.2
[M+K]+ 408.17831 197.3
[M-H]- 368.20787 189.8
[M+Na-2H]- 390.18982 188.9
[M]+ 369.21460 190.8
[M]- 369.21570 190.8
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.