CID 57339211

Didehydroagroclavine

Structural Information

Molecular Formula
C16H17N2
SMILES
CC1=C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)[N+](=C1)C
InChI
InChI=1S/C16H17N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8-9,13,15,17H,7H2,1-2H3/q+1/t13-,15-/m1/s1
InChIKey
CATKRDCRCIXECQ-UKRRQHHQSA-N
Compound name
(6aR,10aR)-7,9-dimethyl-4,6,6a,10a-tetrahydroindolo[4,3-fg]quinolin-7-ium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

237.13918 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.14646 155.7
[M+Na]+ 260.12840 166.0
[M-H]- 236.13190 158.2
[M+NH4]+ 255.17300 175.5
[M+K]+ 276.10234 153.9
[M+H-H2O]+ 220.13644 150.7
[M+HCOO]- 282.13738 172.2
[M+CH3COO]- 296.15303 167.5
[M+Na-2H]- 258.11385 164.5
[M]+ 237.13863 155.0
[M]- 237.13973 155.0
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

No patent data available for this compound.