CID 164606

Iboluteine

Structural Information

Molecular Formula
C20H26N2O2
SMILES
CCC1CC2CC3C1N(C2)CCC34C(=O)C5=C(N4)C=CC(=C5)OC
InChI
InChI=1S/C20H26N2O2/c1-3-13-8-12-9-16-18(13)22(11-12)7-6-20(16)19(23)15-10-14(24-2)4-5-17(15)21-20/h4-5,10,12-13,16,18,21H,3,6-9,11H2,1-2H3
InChIKey
DQOMBBVESFBJLX-UHFFFAOYSA-N
Compound name
9'-ethyl-5-methoxyspiro[1H-indole-2,6'-3-azatricyclo[5.3.1.03,8]undecane]-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

326.19943 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.206706 174.2
[M+Na]+ 349.188648 178.4
[M-H]- 325.192154 171.4
[M+NH4]+ 344.233253 194.1
[M+K]+ 365.162588 171.8
[M+H-H2O]+ 309.196690 164.3
[M+HCOO]- 371.197631 177.1
[M+CH3COO]- 385.213281 181.0
[M+Na-2H]- 347.174096 178.2
[M]+ 326.19888142 172.2
[M]- 326.19997858 172.2
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