CID 510719

4-[3-[(2-tert-butoxycarbonyl-3-thienyl)methoxy]phenyl]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C20H20O7S
SMILES
CC(C)(C)OC(=O)C1=C(C=CS1)COC2=CC=CC(=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C20H20O7S/c1-20(2,3)27-19(25)17-13(7-8-28-17)11-26-14-6-4-5-12(9-14)15(21)10-16(22)18(23)24/h4-9H,10-11H2,1-3H3,(H,23,24)
InChIKey
WYNNRVPGZMPNSG-UHFFFAOYSA-N
Compound name
4-[3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-3-yl]methoxy]phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.093 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.10028 194.4
[M+Na]+ 427.08222 198.8
[M-H]- 403.08572 199.6
[M+NH4]+ 422.12682 206.1
[M+K]+ 443.05616 197.0
[M+H-H2O]+ 387.09026 187.8
[M+HCOO]- 449.09120 207.5
[M+CH3COO]- 463.10685 217.0
[M+Na-2H]- 425.06767 190.5
[M]+ 404.09245 201.8
[M]- 404.09355 201.8
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.