CID 44593474

Chembl515733

Structural Information

Molecular Formula
C30H29N3O2
SMILES
CN1C[C@@H]([C@@]2([C@@]13C4=CC=CC=C4NC3=O)CN(C/C(=C\C5=CC=CC=C5)/C2=O)C)C6=CC=CC=C6
InChI
InChI=1S/C30H29N3O2/c1-32-18-23(17-21-11-5-3-6-12-21)27(34)29(20-32)25(22-13-7-4-8-14-22)19-33(2)30(29)24-15-9-10-16-26(24)31-28(30)35/h3-17,25H,18-20H2,1-2H3,(H,31,35)/b23-17+/t25-,29+,30+/m1/s1
InChIKey
CZBDOCXDZYBOGB-FBXJHNGQSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

463.22598 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.23326 219.3
[M+Na]+ 486.21520 226.8
[M-H]- 462.21870 228.8
[M+NH4]+ 481.25980 231.2
[M+K]+ 502.18914 216.8
[M+H-H2O]+ 446.22324 206.3
[M+HCOO]- 508.22418 229.9
[M+CH3COO]- 522.23983 225.8
[M+Na-2H]- 484.20065 213.9
[M]+ 463.22543 212.5
[M]- 463.22653 212.5
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.