CID 3087267

1-(t-butyl)-10-methoxy-6-methyl-8-beta-(1-oxo-2-cyclopenten-3-yloxymethyl)ergoline

Structural Information

Molecular Formula
C26H34N2O3
SMILES
CC(C)(C)N1C=C2C[C@@H]3C(C[C@H](CN3C)COC4=CC(=O)CC4)(C5=C2C1=CC=C5)OC
InChI
InChI=1S/C26H34N2O3/c1-25(2,3)28-15-18-11-23-26(30-5,21-7-6-8-22(28)24(18)21)13-17(14-27(23)4)16-31-20-10-9-19(29)12-20/h6-8,12,15,17,23H,9-11,13-14,16H2,1-5H3/t17-,23-,26?/m1/s1
InChIKey
QCALDAVQGVOCOV-ALKJAXCESA-N
Compound name
3-[[(6aR,9R)-4-tert-butyl-10a-methoxy-7-methyl-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

6
Patents

422.25696 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.26424 204.1
[M+Na]+ 445.24618 215.6
[M+NH4]+ 440.29078 213.3
[M+K]+ 461.22012 210.0
[M-H]- 421.24968 206.6
[M+Na-2H]- 443.23163 206.8
[M]+ 422.25641 206.6
[M]- 422.25751 206.6
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