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: 1
Patents: 233.17796 Da
Monoisotopic Mass: 3.1
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]+	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

Literature stripe

literature stripe

Patent stripe

patents stripe