CID 3087268

1-(t-butyl)-6-methyl-8-beta-hydroxymethyl-ergoline

Structural Information

Molecular Formula
C20H28N2O
SMILES
CC(C)(C)N1C=C2C[C@@H]3C(C[C@H](CN3C)CO)C4=C2C1=CC=C4
InChI
InChI=1S/C20H28N2O/c1-20(2,3)22-11-14-9-18-16(8-13(12-23)10-21(18)4)15-6-5-7-17(22)19(14)15/h5-7,11,13,16,18,23H,8-10,12H2,1-4H3/t13-,16?,18-/m1/s1
InChIKey
OHGWVWFNVFKRID-DQYPLQBXSA-N
Compound name
[(6aR,9R)-4-tert-butyl-7-methyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

312.22015 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.22743 181.7
[M+Na]+ 335.20937 189.5
[M-H]- 311.21287 182.9
[M+NH4]+ 330.25397 198.9
[M+K]+ 351.18331 183.4
[M+H-H2O]+ 295.21741 174.1
[M+HCOO]- 357.21835 192.4
[M+CH3COO]- 371.23400 191.0
[M+Na-2H]- 333.19482 184.0
[M]+ 312.21960 181.7
[M]- 312.22070 181.7
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