CID 45485006

Chembl577261

Structural Information

Molecular Formula
C22H27N3O2S
SMILES
CC1=CC2C(CC1C3C2C(=O)N(C3=O)NC(=S)NCC4=CC=CC=C4)C(C)C
InChI
InChI=1S/C22H27N3O2S/c1-12(2)15-10-16-13(3)9-17(15)19-18(16)20(26)25(21(19)27)24-22(28)23-11-14-7-5-4-6-8-14/h4-9,12,15-19H,10-11H2,1-3H3,(H2,23,24,28)
InChIKey
DXHRWRQLRWGVBH-UHFFFAOYSA-N
Compound name
1-benzyl-3-(8-methyl-3,5-dioxo-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

397.1824 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.18968 191.8
[M+Na]+ 420.17162 194.5
[M-H]- 396.17512 192.0
[M+NH4]+ 415.21622 208.1
[M+K]+ 436.14556 190.0
[M+H-H2O]+ 380.17966 185.8
[M+HCOO]- 442.18060 196.8
[M+CH3COO]- 456.19625 198.4
[M+Na-2H]- 418.15707 193.1
[M]+ 397.18185 195.2
[M]- 397.18295 195.2
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.