CID 36901

34723-12-1

Structural Information

Molecular Formula
C20H30N2O4
SMILES
CC(C)C1=CC(=CC(=C(C1=O)O)CN2CCOCC2)CN3CCOCC3
InChI
InChI=1S/C20H30N2O4/c1-15(2)18-12-16(13-21-3-7-25-8-4-21)11-17(19(23)20(18)24)14-22-5-9-26-10-6-22/h11-12,15H,3-10,13-14H2,1-2H3,(H,23,24)
InChIKey
SCLKVZOWUNRDIX-UHFFFAOYSA-N
Compound name
2-hydroxy-3,5-bis(morpholin-4-ylmethyl)-7-propan-2-ylcyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

89
Patents

362.22055 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.22783 187.8
[M+Na]+ 385.20977 188.9
[M-H]- 361.21327 193.9
[M+NH4]+ 380.25437 193.0
[M+K]+ 401.18371 191.9
[M+H-H2O]+ 345.21781 177.2
[M+HCOO]- 407.21875 196.6
[M+CH3COO]- 421.23440 214.4
[M+Na-2H]- 383.19522 185.7
[M]+ 362.22000 181.2
[M]- 362.22110 181.2
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.