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
1
Annotation Hits

0
References

16
Patents

254.1419 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.14918 159.6
[M+Na]+ 277.13112 169.9
[M-H]- 253.13462 160.5
[M+NH4]+ 272.17572 180.4
[M+K]+ 293.10506 163.1
[M+H-H2O]+ 237.13916 152.2
[M+HCOO]- 299.14010 173.7
[M+CH3COO]- 313.15575 170.8
[M+Na-2H]- 275.11657 165.8
[M]+ 254.14135 158.7
[M]- 254.14245 158.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe