CID 44225503

Chembl549394

Structural Information

Molecular Formula
C29H29N3O3
SMILES
CN1CCC(=O)[C@]2(C1)[C@H]([C@@H](N[C@]23C4=CC=CC=C4NC3=O)C5=CC=CC=C5)C6=CC=C(C=C6)OC
InChI
InChI=1S/C29H29N3O3/c1-32-17-16-24(33)28(18-32)25(19-12-14-21(35-2)15-13-19)26(20-8-4-3-5-9-20)31-29(28)22-10-6-7-11-23(22)30-27(29)34/h3-15,25-26,31H,16-18H2,1-2H3,(H,30,34)/t25-,26-,28+,29-/m0/s1
InChIKey
CSPPEWOLZWDDNV-KGKLHAENSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

467.2209 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.22818 217.5
[M+Na]+ 490.21012 224.3
[M-H]- 466.21362 225.9
[M+NH4]+ 485.25472 228.5
[M+K]+ 506.18406 215.3
[M+H-H2O]+ 450.21816 205.1
[M+HCOO]- 512.21910 226.9
[M+CH3COO]- 526.23475 223.6
[M+Na-2H]- 488.19557 212.8
[M]+ 467.22035 211.0
[M]- 467.22145 211.0
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.