CID 3061722

1,6-dimethyl-8-((2-cyclopentenone)-3-oxymethyl)-10-methoxyergoline

Structural Information

Molecular Formula
C23H28N2O3
SMILES
CN1C[C@@H](CC2([C@H]1CC3=CN(C4=CC=CC2=C34)C)OC)COC5=CC(=O)CC5
InChI
InChI=1S/C23H28N2O3/c1-24-13-16-9-21-23(27-3,19-5-4-6-20(24)22(16)19)11-15(12-25(21)2)14-28-18-8-7-17(26)10-18/h4-6,10,13,15,21H,7-9,11-12,14H2,1-3H3/t15-,21-,23?/m1/s1
InChIKey
YBBZKYPNKRHJSA-FLSDUMPPSA-N
Compound name
3-[[(6aR,9R)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-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

0
Patents

380.21 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.21728 192.6
[M+Na]+ 403.19922 205.3
[M+NH4]+ 398.24382 202.6
[M+K]+ 419.17316 198.9
[M-H]- 379.20272 195.8
[M+Na-2H]- 401.18467 195.8
[M]+ 380.20945 195.5
[M]- 380.21055 195.5
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.