CID 44225263

Chembl561009

Structural Information

Molecular Formula
C23H24ClN3O2
SMILES
CN1CCC(=O)[C@]2(C1)[C@H](CN([C@]23C4=CC=CC=C4NC3=O)C)C5=CC=CC=C5Cl
InChI
InChI=1S/C23H24ClN3O2/c1-26-12-11-20(28)22(14-26)17(15-7-3-5-9-18(15)24)13-27(2)23(22)16-8-4-6-10-19(16)25-21(23)29/h3-10,17H,11-14H2,1-2H3,(H,25,29)/t17-,22+,23+/m1/s1
InChIKey
AWXVUQMGZTZCKI-VSDWSMLSSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

409.1557 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.16298 201.9
[M+Na]+ 432.14492 211.8
[M-H]- 408.14842 208.7
[M+NH4]+ 427.18952 217.8
[M+K]+ 448.11886 202.7
[M+H-H2O]+ 392.15296 191.6
[M+HCOO]- 454.15390 209.1
[M+CH3COO]- 468.16955 210.2
[M+Na-2H]- 430.13037 198.0
[M]+ 409.15515 198.5
[M]- 409.15625 198.5
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.