CID 3087265

1-(t-butyl)-10-methoxy-6-methyl-8-beta-hydroxymethylergoline

Structural Information

Molecular Formula
C21H30N2O2
SMILES
CC(C)(C)N1C=C2C[C@@H]3C(C[C@H](CN3C)CO)(C4=C2C1=CC=C4)OC
InChI
InChI=1S/C21H30N2O2/c1-20(2,3)23-12-15-9-18-21(25-5,10-14(13-24)11-22(18)4)16-7-6-8-17(23)19(15)16/h6-8,12,14,18,24H,9-11,13H2,1-5H3/t14-,18-,21?/m1/s1
InChIKey
KETJBQNQBMTLIF-BOUCVHLYSA-N
Compound name
[(6aR,9R)-4-tert-butyl-10a-methoxy-7-methyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

342.23074 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.23802 184.8
[M+Na]+ 365.21996 197.1
[M+NH4]+ 360.26456 194.6
[M+K]+ 381.19390 189.8
[M-H]- 341.22346 185.9
[M+Na-2H]- 363.20541 187.6
[M]+ 342.23019 187.2
[M]- 342.23129 187.2
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