CID 3062779

Ergoline, 8-methyl-1-(2-propenyl)-, (8-beta)-

Structural Information

Molecular Formula
C18H22N2
SMILES
C[C@@H]1CC2[C@@H](CC3=CN(C4=CC=CC2=C34)CC=C)NC1
InChI
InChI=1S/C18H22N2/c1-3-7-20-11-13-9-16-15(8-12(2)10-19-16)14-5-4-6-17(20)18(13)14/h3-6,11-12,15-16,19H,1,7-10H2,2H3/t12-,15?,16-/m1/s1
InChIKey
OAWHAZTUUJRWIV-IATLWXBXSA-N
Compound name
(6aR,9R)-9-methyl-4-prop-2-enyl-6a,7,8,9,10,10a-hexahydro-6H-indolo[4,3-fg]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

266.17828 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.185556 165.0
[M+Na]+ 289.167498 172.9
[M-H]- 265.171004 166.0
[M+NH4]+ 284.212103 183.7
[M+K]+ 305.141438 165.4
[M+H-H2O]+ 249.175540 156.9
[M+HCOO]- 311.176481 178.3
[M+CH3COO]- 325.192131 175.1
[M+Na-2H]- 287.152946 168.2
[M]+ 266.17773142 162.4
[M]- 266.17882858 162.4
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