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 193.2
[M+Na]+ 392.20437 196.9
[M-H]- 368.20787 194.4
[M+NH4]+ 387.24897 204.0
[M+K]+ 408.17831 189.8
[M+H-H2O]+ 352.21241 191.2
[M+HCOO]- 414.21335 217.8
[M+CH3COO]- 428.22900 211.4
[M+Na-2H]- 390.18982 190.7
[M]+ 369.21460 197.6
[M]- 369.21570 197.6
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.