CID 45484997

Chembl584890

Structural Information

Molecular Formula
C22H31N3O2S
SMILES
CC1=CC2C(CC1C3C2C(=O)N(C3=O)N4CCCCSC4=NCC=C)C(C)C
InChI
InChI=1S/C22H31N3O2S/c1-5-8-23-22-24(9-6-7-10-28-22)25-20(26)18-16-12-15(13(2)3)17(11-14(16)4)19(18)21(25)27/h5,11,13,15-19H,1,6-10,12H2,2-4H3
InChIKey
ZARVYXMBTFXRGQ-UHFFFAOYSA-N
Compound name
8-methyl-10-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

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.22096 199.9
[M+Na]+ 424.20290 202.5
[M-H]- 400.20640 201.4
[M+NH4]+ 419.24750 215.1
[M+K]+ 440.17684 200.0
[M+H-H2O]+ 384.21094 194.0
[M+HCOO]- 446.21188 201.7
[M+CH3COO]- 460.22753 205.7
[M+Na-2H]- 422.18835 197.2
[M]+ 401.21313 199.1
[M]- 401.21423 199.2
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.