CID 3061724

2-chloro-6-methyl-8-((2-cyclopentenone)-3-oxymethyl)ergoline

Structural Information

Molecular Formula
C21H23ClN2O2
SMILES
CN1C[C@@H](CC2[C@H]1CC3=C(NC4=CC=CC2=C34)Cl)COC5=CC(=O)CC5
InChI
InChI=1S/C21H23ClN2O2/c1-24-10-12(11-26-14-6-5-13(25)8-14)7-16-15-3-2-4-18-20(15)17(9-19(16)24)21(22)23-18/h2-4,8,12,16,19,23H,5-7,9-11H2,1H3/t12-,16?,19-/m1/s1
InChIKey
JWUGTKQXYDFBTE-JZCUCLQMSA-N
Compound name
3-[[(6aR,9R)-5-chloro-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]cyclopent-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

370.1448 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.15208 185.9
[M+Na]+ 393.13402 199.8
[M+NH4]+ 388.17862 195.3
[M+K]+ 409.10796 194.4
[M-H]- 369.13752 189.3
[M+Na-2H]- 391.11947 188.2
[M]+ 370.14425 189.1
[M]- 370.14535 189.1
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

patents stripe