CID 3086838

Brn 5780658

Structural Information

Molecular Formula
C22H26N2O6S
SMILES
CCOC(=O)C1=C(SC2=C1C3CCN2CC3)NC(=O)C4=CC(=C(C(=C4)OC)OC)OC
InChI
InChI=1S/C22H26N2O6S/c1-5-30-22(26)17-16-12-6-8-24(9-7-12)21(16)31-20(17)23-19(25)13-10-14(27-2)18(29-4)15(11-13)28-3/h10-12H,5-9H2,1-4H3,(H,23,25)
InChIKey
DKARQXMCTKDTCD-UHFFFAOYSA-N
Compound name
ethyl 4-[(3,4,5-trimethoxybenzoyl)amino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.15115 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.15843 196.1
[M+Na]+ 469.14037 204.5
[M+NH4]+ 464.18497 203.1
[M+K]+ 485.11431 199.4
[M-H]- 445.14387 195.3
[M+Na-2H]- 467.12582 193.6
[M]+ 446.15060 197.2
[M]- 446.15170 197.2
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.