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: 422
Patents: 238.147 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	239.154276	155.5
[M+Na]+	261.136218	165.2
[M-H]-	237.139724	157.4
[M+NH4]+	256.180823	175.6
[M+K]+	277.110158	158.5
[M+H-H2O]+	221.144260	147.9
[M+HCOO]-	283.145201	170.9
[M+CH3COO]-	297.160851	167.1
[M+Na-2H]-	259.121666	160.9
[M]+	238.14645142	154.6
[M]-	238.14754858	154.6

Literature stripe

literature stripe

Patent stripe

patents stripe