CID 36589

Dtxsid40955343

Structural Information

Molecular Formula
C17H24N2O5
SMILES
C1COCCN1CC2=CC(=O)C=C(C(=C2O)O)CN3CCOCC3
InChI
InChI=1S/C17H24N2O5/c20-15-9-13(11-18-1-5-23-6-2-18)16(21)17(22)14(10-15)12-19-3-7-24-8-4-19/h9-10,21-22H,1-8,11-12H2
InChIKey
IJRTWWQQVZZCKJ-UHFFFAOYSA-N
Compound name
4,5-dihydroxy-3,6-bis(morpholin-4-ylmethyl)cyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.16852 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.175796 179.0
[M+Na]+ 359.157738 181.0
[M-H]- 335.161244 184.3
[M+NH4]+ 354.202343 184.6
[M+K]+ 375.131678 184.1
[M+H-H2O]+ 319.165780 168.7
[M+HCOO]- 381.166721 188.4
[M+CH3COO]- 395.182371 205.3
[M+Na-2H]- 357.143186 179.1
[M]+ 336.16797142 171.7
[M]- 336.16906858 171.7
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.