CID 36589

33739-52-5

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]+ 337.17580 179.0
[M+Na]+ 359.15774 181.0
[M-H]- 335.16124 184.3
[M+NH4]+ 354.20234 184.6
[M+K]+ 375.13168 184.1
[M+H-H2O]+ 319.16578 168.7
[M+HCOO]- 381.16672 188.4
[M+CH3COO]- 395.18237 205.3
[M+Na-2H]- 357.14319 179.1
[M]+ 336.16797 171.7
[M]- 336.16907 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.