CID 3087589

6-methyl-8-((5-methyl-3-phenyl-1h-pyrazol-1-yl)methyl)ergoline (8-beta)-

Structural Information

Molecular Formula
C26H28N4
SMILES
CC1=CC(=NN1C[C@@H]2CC3[C@@H](CC4=CNC5=CC=CC3=C45)N(C2)C)C6=CC=CC=C6
InChI
InChI=1S/C26H28N4/c1-17-11-24(19-7-4-3-5-8-19)28-30(17)16-18-12-22-21-9-6-10-23-26(21)20(14-27-23)13-25(22)29(2)15-18/h3-11,14,18,22,25,27H,12-13,15-16H2,1-2H3/t18-,22?,25-/m1/s1
InChIKey
HNSCQGABZZODTA-LCLGPDGMSA-N
Compound name
(6aR,9R)-7-methyl-9-[(5-methyl-3-phenylpyrazol-1-yl)methyl]-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.23138 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.23866 199.9
[M+Na]+ 419.22060 207.8
[M-H]- 395.22410 205.2
[M+NH4]+ 414.26520 211.5
[M+K]+ 435.19454 198.0
[M+H-H2O]+ 379.22864 188.0
[M+HCOO]- 441.22958 210.8
[M+CH3COO]- 455.24523 207.4
[M+Na-2H]- 417.20605 197.6
[M]+ 396.23083 198.1
[M]- 396.23193 198.1
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

No patent data available for this compound.