CID 477477

Chembl107064

Structural Information

Molecular Formula
C25H20N2O6S
SMILES
CC1=CSC2=C1C(=O)OC(=N2)CC3=CC=C(C=C3)C(=O)C4=CC(=CC=C4)N(C(=O)C)OC(=O)C
InChI
InChI=1S/C25H20N2O6S/c1-14-13-34-24-22(14)25(31)32-21(26-24)11-17-7-9-18(10-8-17)23(30)19-5-4-6-20(12-19)27(15(2)28)33-16(3)29/h4-10,12-13H,11H2,1-3H3
InChIKey
WODYSBGHWXNJKT-UHFFFAOYSA-N
Compound name
[N-acetyl-3-[4-[(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)methyl]benzoyl]anilino] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

476.10422 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.11150 214.0
[M+Na]+ 499.09344 222.1
[M-H]- 475.09694 226.6
[M+NH4]+ 494.13804 222.3
[M+K]+ 515.06738 220.2
[M+H-H2O]+ 459.10148 204.7
[M+HCOO]- 521.10242 230.9
[M+CH3COO]- 535.11807 239.0
[M+Na-2H]- 497.07889 212.4
[M]+ 476.10367 224.6
[M]- 476.10477 224.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.