CID 36621

33902-86-2

Structural Information

Molecular Formula
C22H33N3O5
SMILES
C1COCCN1CC2=CC(=C(C(=O)C(=C2)CN3CCOCC3)O)CN4CCOCC4
InChI
InChI=1S/C22H33N3O5/c26-21-19(16-24-3-9-29-10-4-24)13-18(15-23-1-7-28-8-2-23)14-20(22(21)27)17-25-5-11-30-12-6-25/h13-14H,1-12,15-17H2,(H,26,27)
InChIKey
JTVCESNOTCQVRS-UHFFFAOYSA-N
Compound name
2-hydroxy-3,5,7-tris(morpholin-4-ylmethyl)cyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

419.24203 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.24931 204.3
[M+Na]+ 442.23125 203.4
[M-H]- 418.23475 211.3
[M+NH4]+ 437.27585 203.8
[M+K]+ 458.20519 206.3
[M+H-H2O]+ 402.23929 190.6
[M+HCOO]- 464.24023 208.3
[M+CH3COO]- 478.25588 208.4
[M+Na-2H]- 440.21670 201.3
[M]+ 419.24148 194.6
[M]- 419.24258 194.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.