CID 5464186

Pentamorphone

Structural Information

Molecular Formula
C22H28N2O3
SMILES
CCCCCN[C@@]12C=CC(=O)[C@H]3[C@@]14CCN([C@@H]2CC5=C4C(=C(C=C5)O)O3)C
InChI
InChI=1S/C22H28N2O3/c1-3-4-5-11-23-22-9-8-16(26)20-21(22)10-12-24(2)17(22)13-14-6-7-15(25)19(27-20)18(14)21/h6-9,17,20,23,25H,3-5,10-13H2,1-2H3/t17-,20+,21+,22-/m1/s1
InChIKey
NRPCWSUJMWEFOK-KDXIVRHGSA-N
Compound name
(4R,4aS,7aR,12bR)-9-hydroxy-3-methyl-4a-(pentylamino)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

926
Patents

368.21 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.21728 186.8
[M+Na]+ 391.19922 192.8
[M-H]- 367.20272 189.4
[M+NH4]+ 386.24382 205.4
[M+K]+ 407.17316 187.8
[M+H-H2O]+ 351.20726 177.8
[M+HCOO]- 413.20820 196.3
[M+CH3COO]- 427.22385 195.1
[M+Na-2H]- 389.18467 191.1
[M]+ 368.20945 187.8
[M]- 368.21055 187.8
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.