CID 44225953

Chembl563312

Structural Information

Molecular Formula
C29H29N3O2
SMILES
CC1=CC=C(C=C1)[C@H]2[C@@H](N[C@@]3([C@@]24CN(CCC4=O)C)C5=CC=CC=C5NC3=O)C6=CC=CC=C6
InChI
InChI=1S/C29H29N3O2/c1-19-12-14-20(15-13-19)25-26(21-8-4-3-5-9-21)31-29(28(25)18-32(2)17-16-24(28)33)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
BQMGHBUPNKQZSC-KGKLHAENSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

451.22598 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.23326 215.1
[M+Na]+ 474.21520 222.4
[M-H]- 450.21870 223.6
[M+NH4]+ 469.25980 227.0
[M+K]+ 490.18914 212.4
[M+H-H2O]+ 434.22324 202.8
[M+HCOO]- 496.22418 224.5
[M+CH3COO]- 510.23983 221.5
[M+Na-2H]- 472.20065 210.1
[M]+ 451.22543 207.3
[M]- 451.22653 207.3
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.