CID 3045110

Brn 0904542

Structural Information

Molecular Formula
C24H33N3O5
SMILES
CCOC(=O)N1CCN(CC1)CCC(=O)N[C@H]2[C@@H]3[C@](CCC2=O)(C4=C(O3)C=CC(=C4)C)C
InChI
InChI=1S/C24H33N3O5/c1-4-31-23(30)27-13-11-26(12-14-27)10-8-20(29)25-21-18(28)7-9-24(3)17-15-16(2)5-6-19(17)32-22(21)24/h5-6,15,21-22H,4,7-14H2,1-3H3,(H,25,29)/t21-,22-,24-/m1/s1
InChIKey
PNAWQVLYCJEUEY-CQOQZXRMSA-N
Compound name
ethyl 4-[3-[[(4S,4aS,9bR)-8,9b-dimethyl-3-oxo-1,2,4,4a-tetrahydrodibenzofuran-4-yl]amino]-3-oxopropyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.24203 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.24931 208.3
[M+Na]+ 466.23125 216.0
[M+NH4]+ 461.27585 214.3
[M+K]+ 482.20519 211.2
[M-H]- 442.23475 210.7
[M+Na-2H]- 464.21670 208.5
[M]+ 443.24148 209.7
[M]- 443.24258 209.7
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.