CID 3087264

Ergoline-8-methanol, 9,10-didehydro-1-(1,1-dimethylethyl)-6-methyl-, (8-beta)-

Structural Information

Molecular Formula
C20H26N2O
SMILES
CCCCN1C=C2C[C@@H]3C(=C[C@H](CN3C)CO)C4=C2C1=CC=C4
InChI
InChI=1S/C20H26N2O/c1-3-4-8-22-12-15-10-19-17(9-14(13-23)11-21(19)2)16-6-5-7-18(22)20(15)16/h5-7,9,12,14,19,23H,3-4,8,10-11,13H2,1-2H3/t14-,19-/m1/s1
InChIKey
IOVBIZFHKHJTIA-AUUYWEPGSA-N
Compound name
[(6aR,9R)-4-butyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinolin-9-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

310.2045 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.21178 178.1
[M+Na]+ 333.19372 186.5
[M-H]- 309.19722 179.4
[M+NH4]+ 328.23832 195.3
[M+K]+ 349.16766 179.6
[M+H-H2O]+ 293.20176 169.7
[M+HCOO]- 355.20270 192.0
[M+CH3COO]- 369.21835 187.8
[M+Na-2H]- 331.17917 180.6
[M]+ 310.20395 180.1
[M]- 310.20505 180.1
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

patents stripe