CID 10060886

(+)-setoclavine

Structural Information

Molecular Formula

C₁₆H₁₈N₂O

SMILES

CC1(CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C)O

InChI

InChI=1S/C16H18N2O/c1-16(19)7-12-11-4-3-5-13-15(11)10(8-17-13)6-14(12)18(2)9-16/h3-5,7-8,14,17,19H,6,9H2,1-2H3

InChIKey

BGVUWLLRNRBDAY-UHFFFAOYSA-N

Compound name

7,9-dimethyl-4,6,6a,8-tetrahydroindolo[4,3-fg]quinolin-9-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 31
Patents: 254.1419 Da
Monoisotopic Mass: 2.1
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]+	255.149176	159.6
[M+Na]+	277.131118	169.9
[M-H]-	253.134624	160.5
[M+NH4]+	272.175723	180.4
[M+K]+	293.105058	163.1
[M+H-H2O]+	237.139160	152.2
[M+HCOO]-	299.140101	173.7
[M+CH3COO]-	313.155751	170.8
[M+Na-2H]-	275.116566	165.8
[M]+	254.14135142	158.7
[M]-	254.14244858	158.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe