CID 45485055

Chembl586054

Structural Information

Molecular Formula
C22H31N3O2S
SMILES
CC(C)C12CCC(C=C1)(C3C2C(=O)N(C3=O)N4CCCCSC4=NCC=C)C
InChI
InChI=1S/C22H31N3O2S/c1-5-12-23-20-24(13-6-7-14-28-20)25-18(26)16-17(19(25)27)22(15(2)3)10-8-21(16,4)9-11-22/h5,8,10,15-17H,1,6-7,9,11-14H2,2-4H3
InChIKey
OQHKXBZYZAUOGD-UHFFFAOYSA-N
Compound name
1-methyl-7-propan-2-yl-4-(2-prop-2-enylimino-1,3-thiazepan-3-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

401.21368 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.22096 197.1
[M+Na]+ 424.20290 200.3
[M-H]- 400.20640 198.0
[M+NH4]+ 419.24750 215.3
[M+K]+ 440.17684 196.6
[M+H-H2O]+ 384.21094 189.9
[M+HCOO]- 446.21188 198.7
[M+CH3COO]- 460.22753 202.9
[M+Na-2H]- 422.18835 198.0
[M]+ 401.21313 196.1
[M]- 401.21423 196.1
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.