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 189.0
[M+Na]+ 365.21996 197.3
[M-H]- 341.22346 190.4
[M+NH4]+ 360.26456 207.0
[M+K]+ 381.19390 191.8
[M+H-H2O]+ 325.22800 181.3
[M+HCOO]- 387.22894 199.6
[M+CH3COO]- 401.24459 198.2
[M+Na-2H]- 363.20541 192.2
[M]+ 342.23019 191.2
[M]- 342.23129 191.2
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