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
6
Annotation Hits

51
References

263
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 155.5
[M+Na]+ 261.13622 165.2
[M-H]- 237.13972 157.4
[M+NH4]+ 256.18082 175.6
[M+K]+ 277.11016 158.5
[M+H-H2O]+ 221.14426 147.9
[M+HCOO]- 283.14520 170.9
[M+CH3COO]- 297.16085 167.1
[M+Na-2H]- 259.12167 160.9
[M]+ 238.14645 154.6
[M]- 238.14755 154.6
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