CID 3087265

113702-02-6

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]+ 343.238016 189.0
[M+Na]+ 365.219958 197.3
[M-H]- 341.223464 190.4
[M+NH4]+ 360.264563 207.0
[M+K]+ 381.193898 191.8
[M+H-H2O]+ 325.228000 181.3
[M+HCOO]- 387.228941 199.6
[M+CH3COO]- 401.244591 198.2
[M+Na-2H]- 363.205406 192.2
[M]+ 342.23019142 191.2
[M]- 342.23128858 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