CID 3088107

6-methyl-8-beta-(2-amino-pyrimidin-4-yl)ergoline

Structural Information

Molecular Formula
C19H21N5
SMILES
CN1C[C@@H](CC2[C@H]1CC3=CNC4=CC=CC2=C34)C5=NC(=NC=C5)N
InChI
InChI=1S/C19H21N5/c1-24-10-12(15-5-6-21-19(20)23-15)7-14-13-3-2-4-16-18(13)11(9-22-16)8-17(14)24/h2-6,9,12,14,17,22H,7-8,10H2,1H3,(H2,20,21,23)/t12-,14?,17-/m1/s1
InChIKey
CSPLHNLVWWQLIF-ZYFOBHMOSA-N
Compound name
4-[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

319.1797 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.18698 177.2
[M+Na]+ 342.16892 192.1
[M+NH4]+ 337.21352 186.0
[M+K]+ 358.14286 185.4
[M-H]- 318.17242 181.2
[M+Na-2H]- 340.15437 182.0
[M]+ 319.17915 180.5
[M]- 319.18025 180.5
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

patents stripe