CID 6480512

9h-pyrido[3,4-b]indol-1-yl[?]one

Structural Information

Molecular Formula
C36H42N4O2
SMILES
C1CCN2CC[C@H]3C(=C[C@@]4(CC/C=C/C1)C5[C@]3(C2)C[C@]6(N5CCCC(=O)CC6)O4)C7=NC=CC8=C7NC9=CC=CC=C89
InChI
InChI=1S/C36H42N4O2/c41-25-10-9-20-40-33-34-23-36(40,17-13-25)42-35(33)16-7-3-1-2-4-8-19-39(24-34)21-15-29(34)28(22-35)31-32-27(14-18-37-31)26-11-5-6-12-30(26)38-32/h1,3,5-6,11-12,14,18,22,29,33,38H,2,4,7-10,13,15-17,19-21,23-24H2/b3-1+/t29-,33?,34-,35-,36+/m0/s1
InChIKey
XYMOBPPDZDVIQE-DGEGFHFLSA-N
Compound name
(1S,10R,12R,13R,21E)-26-(9H-pyrido[3,4-b]indol-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,10.112,16.02,12.03,10]octacosa-21,25-dien-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

562.33075 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.33803 229.1
[M+Na]+ 585.31997 230.6
[M-H]- 561.32347 229.6
[M+NH4]+ 580.36457 232.5
[M+K]+ 601.29391 227.5
[M+H-H2O]+ 545.32801 220.2
[M+HCOO]- 607.32895 226.1
[M+CH3COO]- 621.34460 226.3
[M+Na-2H]- 583.30542 218.4
[M]+ 562.33020 223.1
[M]- 562.33130 223.1
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.