CID 45485071

Chembl576050

Structural Information

Molecular Formula
C22H27N3O2S
SMILES
CC(C)C12CCC(C=C1)(C3C2C(=O)N(C3=O)NC(=S)NCC4=CC=CC=C4)C
InChI
InChI=1S/C22H27N3O2S/c1-14(2)22-11-9-21(3,10-12-22)16-17(22)19(27)25(18(16)26)24-20(28)23-13-15-7-5-4-6-8-15/h4-9,11,14,16-17H,10,12-13H2,1-3H3,(H2,23,24,28)
InChIKey
AMYFASUDBOAVHW-UHFFFAOYSA-N
Compound name
1-benzyl-3-(1-methyl-3,5-dioxo-7-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

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.18968 188.9
[M+Na]+ 420.17162 192.4
[M-H]- 396.17512 188.6
[M+NH4]+ 415.21622 208.7
[M+K]+ 436.14556 187.8
[M+H-H2O]+ 380.17966 182.3
[M+HCOO]- 442.18060 193.9
[M+CH3COO]- 456.19625 195.8
[M+Na-2H]- 418.15707 194.2
[M]+ 397.18185 192.4
[M]- 397.18295 192.4
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.