CID 44225741

Chembl561087

Structural Information

Molecular Formula
C25H25Cl2N3O2
SMILES
CN1CCC(=O)[C@]2(C1)[C@H]([C@@H]3CCCN3[C@]24C5=CC=CC=C5NC4=O)C6=C(C=C(C=C6)Cl)Cl
InChI
InChI=1S/C25H25Cl2N3O2/c1-29-12-10-21(31)24(14-29)22(16-9-8-15(26)13-18(16)27)20-7-4-11-30(20)25(24)17-5-2-3-6-19(17)28-23(25)32/h2-3,5-6,8-9,13,20,22H,4,7,10-12,14H2,1H3,(H,28,32)/t20-,22-,24+,25-/m0/s1
InChIKey
SRDKNRMEQSKGST-INWJIATQSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

469.1324 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.13968 217.5
[M+Na]+ 492.12162 227.6
[M-H]- 468.12512 224.6
[M+NH4]+ 487.16622 234.0
[M+K]+ 508.09556 217.5
[M+H-H2O]+ 452.12966 207.6
[M+HCOO]- 514.13060 218.1
[M+CH3COO]- 528.14625 224.4
[M+Na-2H]- 490.10707 209.2
[M]+ 469.13185 214.8
[M]- 469.13295 214.8
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.