CID 3087245

10-methoxy-1,6-dimethyl-8-beta-(1-methyl-1,4-dihydro-3-pyridylcarbonyloxymethyl)ergoline

Structural Information

Molecular Formula
C25H31N3O3
SMILES
CN1C[C@@H](C[C@]2([C@H]1CC3=CN(C4=CC=CC2=C34)C)OC)COC(=O)C5=CN(C=CC5)C
InChI
InChI=1S/C25H31N3O3/c1-26-10-6-7-18(14-26)24(29)31-16-17-12-25(30-4)20-8-5-9-21-23(20)19(15-27(21)2)11-22(25)28(3)13-17/h5-6,8-10,14-15,17,22H,7,11-13,16H2,1-4H3/t17-,22-,25+/m1/s1
InChIKey
GQBLSJWBPVEWDI-SEIFXHLTSA-N
Compound name
[(6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methyl 1-methyl-4H-pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

421.23654 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.24382 205.4
[M+Na]+ 444.22576 219.1
[M+NH4]+ 439.27036 214.3
[M+K]+ 460.19970 210.8
[M-H]- 420.22926 208.5
[M+Na-2H]- 442.21121 209.0
[M]+ 421.23599 208.4
[M]- 421.23709 208.4
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