CID 44225739

Chembl551421

Structural Information

Molecular Formula
C26H29N3O3
SMILES
CN1CCC(=O)[C@]2(C1)[C@H]([C@@H]3CCCN3[C@]24C5=CC=CC=C5NC4=O)C6=CC=C(C=C6)OC
InChI
InChI=1S/C26H29N3O3/c1-28-15-13-22(30)25(16-28)23(17-9-11-18(32-2)12-10-17)21-8-5-14-29(21)26(25)19-6-3-4-7-20(19)27-24(26)31/h3-4,6-7,9-12,21,23H,5,8,13-16H2,1-2H3,(H,27,31)/t21-,23-,25+,26-/m0/s1
InChIKey
YTGRXMQPCKHSQT-CWMWJYQDSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

431.2209 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.22818 208.1
[M+Na]+ 454.21012 215.7
[M-H]- 430.21362 216.0
[M+NH4]+ 449.25472 224.6
[M+K]+ 470.18406 208.0
[M+H-H2O]+ 414.21816 198.3
[M+HCOO]- 476.21910 218.1
[M+CH3COO]- 490.23475 215.7
[M+Na-2H]- 452.19557 201.8
[M]+ 431.22035 203.4
[M]- 431.22145 203.4
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.