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

2
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

literature stripe

Patent stripe

patents stripe