CID 125318289

1809170-71-5

Structural Information

Molecular Formula
C22H26N2O8S
SMILES
CCOC1=C(C=CC(=C1)[C@@H](CS(=O)(=O)C)NC(=O)C2=C(C(=CC=C2)NC(=O)C)C(=O)O)OC
InChI
InChI=1S/C22H26N2O8S/c1-5-32-19-11-14(9-10-18(19)31-3)17(12-33(4,29)30)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(27)28/h6-11,17H,5,12H2,1-4H3,(H,23,25)(H,24,26)(H,27,28)/t17-/m1/s1
InChIKey
LIFSPLXBVQQZHZ-QGZVFWFLSA-N
Compound name
2-acetamido-6-[[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]carbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

478.141 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.14828 208.3
[M+Na]+ 501.13022 210.8
[M-H]- 477.13372 212.8
[M+NH4]+ 496.17482 214.2
[M+K]+ 517.10416 209.2
[M+H-H2O]+ 461.13826 199.2
[M+HCOO]- 523.13920 221.7
[M+CH3COO]- 537.15485 238.5
[M+Na-2H]- 499.11567 206.3
[M]+ 478.14045 215.1
[M]- 478.14155 215.1
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.