CID 16073400

Schembl2836731

Structural Information

Molecular Formula
C27H25FN2O7S
SMILES
CNC(=O)C1=C(OC2=CC(=C(C=C21)OCC3=CC=CC=C3C(=O)OC)N(C)S(=O)(=O)C)C4=CC=C(C=C4)F
InChI
InChI=1S/C27H25FN2O7S/c1-29-26(31)24-20-13-23(36-15-17-7-5-6-8-19(17)27(32)35-3)21(30(2)38(4,33)34)14-22(20)37-25(24)16-9-11-18(28)12-10-16/h5-14H,15H2,1-4H3,(H,29,31)
InChIKey
KBCUCACYZALWJF-UHFFFAOYSA-N
Compound name
methyl 2-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]oxymethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

540.13666 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.14394 228.9
[M+Na]+ 563.12588 235.7
[M-H]- 539.12938 241.0
[M+NH4]+ 558.17048 235.5
[M+K]+ 579.09982 234.6
[M+H-H2O]+ 523.13392 218.8
[M+HCOO]- 585.13486 245.6
[M+CH3COO]- 599.15051 253.7
[M+Na-2H]- 561.11133 228.9
[M]+ 540.13611 239.8
[M]- 540.13721 239.8
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

patents stripe