CID 3041978

58893-14-4

Structural Information

Molecular Formula
C27H41N3O
SMILES
CCC(C)C1CC2C3C4(CC(C1C4O)N2CCN5CCCCC5)C6=CC=CC=C6N3C
InChI
InChI=1S/C27H41N3O/c1-4-18(2)19-16-22-25-27(20-10-6-7-11-21(20)28(25)3)17-23(24(19)26(27)31)30(22)15-14-29-12-8-5-9-13-29/h6-7,10-11,18-19,22-26,31H,4-5,8-9,12-17H2,1-3H3
InChIKey
SUELAGWTBYZFJK-UHFFFAOYSA-N
Compound name
14-butan-2-yl-3-methyl-16-(2-piperidin-1-ylethyl)-3,16-diazapentacyclo[10.3.1.110,13.02,10.04,9]heptadeca-4,6,8-trien-17-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.32495 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.33223 210.7
[M+Na]+ 446.31417 219.4
[M+NH4]+ 441.35877 221.0
[M+K]+ 462.28811 212.9
[M-H]- 422.31767 212.2
[M+Na-2H]- 444.29962 207.5
[M]+ 423.32440 212.3
[M]- 423.32550 212.3
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

No patent data available for this compound.