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 177.4
[M+Na]+ 342.16892 185.9
[M-H]- 318.17242 179.0
[M+NH4]+ 337.21352 190.1
[M+K]+ 358.14286 177.4
[M+H-H2O]+ 302.17696 166.5
[M+HCOO]- 364.17790 189.1
[M+CH3COO]- 378.19355 185.8
[M+Na-2H]- 340.15437 181.2
[M]+ 319.17915 173.4
[M]- 319.18025 173.4
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