CID 70678821

(-)-fumigaclavine b

Structural Information

Molecular Formula
C16H20N2O
SMILES
C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@H]1O)C
InChI
InChI=1S/C16H20N2O/c1-9-8-18(2)13-6-10-7-17-12-5-3-4-11(14(10)12)15(13)16(9)19/h3-5,7,9,13,15-17,19H,6,8H2,1-2H3/t9-,13+,15+,16-/m0/s1
InChIKey
JUXRVSRUBIFVKE-CIGJXOAISA-N
Compound name
(6aR,9S,10S,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

29
Patents

256.15756 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.16484 160.9
[M+Na]+ 279.14678 169.8
[M-H]- 255.15028 161.3
[M+NH4]+ 274.19138 179.6
[M+K]+ 295.12072 163.2
[M+H-H2O]+ 239.15482 153.7
[M+HCOO]- 301.15576 173.3
[M+CH3COO]- 315.17141 171.3
[M+Na-2H]- 277.13223 164.2
[M]+ 256.15701 158.5
[M]- 256.15811 158.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe