CID 3044287

Rmi 61196

Structural Information

Molecular Formula
C24H25N3O4
SMILES
CCOC(=O)CNC(=O)N1CCN(CC1)C2=CC3=CC=CC=C3C(=O)C4=CC=CC=C42
InChI
InChI=1S/C24H25N3O4/c1-2-31-22(28)16-25-24(30)27-13-11-26(12-14-27)21-15-17-7-3-4-8-18(17)23(29)20-10-6-5-9-19(20)21/h3-10,15H,2,11-14,16H2,1H3,(H,25,30)
InChIKey
KMLQRYVFVJOFDI-UHFFFAOYSA-N
Compound name
ethyl 2-[[4-(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)piperazine-1-carbonyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.1845 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.19178 200.4
[M+Na]+ 442.17372 205.2
[M-H]- 418.17722 206.8
[M+NH4]+ 437.21832 208.8
[M+K]+ 458.14766 205.2
[M+H-H2O]+ 402.18176 190.5
[M+HCOO]- 464.18270 215.3
[M+CH3COO]- 478.19835 207.9
[M+Na-2H]- 440.15917 202.9
[M]+ 419.18395 198.5
[M]- 419.18505 198.5
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.