CID 73484

Agroclavine

Structural Information

Molecular Formula
C16H18N2
SMILES
CC1=C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C
InChI
InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/t13-,15-/m1/s1
InChIKey
XJOOMMHNYOJWCZ-UKRRQHHQSA-N
Compound name
(6aR,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

51
References

250
Patents

238.147 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.15428 154.7
[M+Na]+ 261.13622 169.9
[M+NH4]+ 256.18082 165.3
[M+K]+ 277.11016 162.7
[M-H]- 237.13972 157.7
[M+Na-2H]- 259.12167 159.2
[M]+ 238.14645 157.9
[M]- 238.14755 157.9
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