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 200.1
[M+Na]+ 469.14037 202.8
[M-H]- 445.14387 200.7
[M+NH4]+ 464.18497 214.3
[M+K]+ 485.11431 201.9
[M+H-H2O]+ 429.14841 193.8
[M+HCOO]- 491.14935 205.9
[M+CH3COO]- 505.16500 237.2
[M+Na-2H]- 467.12582 203.0
[M]+ 446.15060 211.7
[M]- 446.15170 211.7
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.