CID 115247

Penniclavine

Structural Information

Molecular Formula
C16H18N2O2
SMILES
CN1C[C@@](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)(CO)O
InChI
InChI=1S/C16H18N2O2/c1-18-8-16(20,9-19)6-12-11-3-2-4-13-15(11)10(7-17-13)5-14(12)18/h2-4,6-7,14,17,19-20H,5,8-9H2,1H3/t14-,16+/m1/s1
InChIKey
KCHBNRCSCHMJFD-ZBFHGGJFSA-N
Compound name
(6aR,9S)-9-(hydroxymethyl)-7-methyl-4,6,6a,8-tetrahydroindolo[4,3-fg]quinolin-9-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

270.13684 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.144116 162.8
[M+Na]+ 293.126058 172.5
[M-H]- 269.129564 162.4
[M+NH4]+ 288.170663 182.1
[M+K]+ 309.099998 165.6
[M+H-H2O]+ 253.134100 155.8
[M+HCOO]- 315.135041 175.5
[M+CH3COO]- 329.150691 173.2
[M+Na-2H]- 291.111506 168.8
[M]+ 270.13629142 161.7
[M]- 270.13738858 161.7
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