CID 3071988

Acetic acid, (4-(2-(((4-chlorophenyl)sulfonyl)oxy)ethyl)-2-((4-(4-phenylbutoxy)benzoyl)amino)phenoxy)-

Structural Information

Molecular Formula
C33H32ClNO8S
SMILES
C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)NC3=C(C=CC(=C3)CCOS(=O)(=O)C4=CC=C(C=C4)Cl)OCC(=O)O
InChI
InChI=1S/C33H32ClNO8S/c34-27-12-16-29(17-13-27)44(39,40)43-21-19-25-9-18-31(42-23-32(36)37)30(22-25)35-33(38)26-10-14-28(15-11-26)41-20-5-4-8-24-6-2-1-3-7-24/h1-3,6-7,9-18,22H,4-5,8,19-21,23H2,(H,35,38)(H,36,37)
InChIKey
IEKGWEXVPPMDGZ-UHFFFAOYSA-N
Compound name
2-[4-[2-(4-chlorophenyl)sulfonyloxyethyl]-2-[[4-(4-phenylbutoxy)benzoyl]amino]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

637.1537 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.16098 247.1
[M+Na]+ 660.14292 248.9
[M-H]- 636.14642 256.9
[M+NH4]+ 655.18752 246.8
[M+K]+ 676.11686 243.9
[M+H-H2O]+ 620.15096 235.4
[M+HCOO]- 682.15190 256.1
[M+CH3COO]- 696.16755 259.4
[M+Na-2H]- 658.12837 246.5
[M]+ 637.15315 257.1
[M]- 637.15425 257.1
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

patents stripe