CID 21603505

Rotundine b

Structural Information

Molecular Formula
C15H23NO
SMILES
CC1=NC=CC2=C1CC(C2(C)C)CCC(C)O
InChI
InChI=1S/C15H23NO/c1-10(17)5-6-12-9-13-11(2)16-8-7-14(13)15(12,3)4/h7-8,10,12,17H,5-6,9H2,1-4H3
InChIKey
IMDXDPUTIISQIM-UHFFFAOYSA-N
Compound name
4-(1,5,5-trimethyl-6,7-dihydrocyclopenta[c]pyridin-6-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

233.17796 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.18524 156.4
[M+Na]+ 256.16718 164.6
[M-H]- 232.17068 158.4
[M+NH4]+ 251.21178 177.9
[M+K]+ 272.14112 161.0
[M+H-H2O]+ 216.17522 151.0
[M+HCOO]- 278.17616 174.6
[M+CH3COO]- 292.19181 193.0
[M+Na-2H]- 254.15263 158.4
[M]+ 233.17741 157.4
[M]- 233.17851 157.4
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.