CID 54691204

3-[cyclopropyl-(3-nitrophenyl)methyl]-4-hydroxy-5,5-dipropyl-furan-2-one

Structural Information

Molecular Formula
C20H25NO5
SMILES
CCCC1(C(=C(C(=O)O1)C(C2CC2)C3=CC(=CC=C3)[N+](=O)[O-])O)CCC
InChI
InChI=1S/C20H25NO5/c1-3-10-20(11-4-2)18(22)17(19(23)26-20)16(13-8-9-13)14-6-5-7-15(12-14)21(24)25/h5-7,12-13,16,22H,3-4,8-11H2,1-2H3
InChIKey
ACPPWSHGQHVFPW-UHFFFAOYSA-N
Compound name
3-[cyclopropyl-(3-nitrophenyl)methyl]-4-hydroxy-5,5-dipropylfuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.17328 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.18056 175.7
[M+Na]+ 382.16250 182.4
[M-H]- 358.16600 185.3
[M+NH4]+ 377.20710 184.8
[M+K]+ 398.13644 175.4
[M+H-H2O]+ 342.17054 174.5
[M+HCOO]- 404.17148 195.6
[M+CH3COO]- 418.18713 210.1
[M+Na-2H]- 380.14795 178.3
[M]+ 359.17273 179.9
[M]- 359.17383 179.9
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.