CID 9875205

Mai9h9xyhp

Structural Information

Molecular Formula
C36H42O12S2
SMILES
CC(C)(CS(=O)(=O)C1=CC=C(C=C1)OC(=O)C(C)(C)C2=CC=C(C=C2)C(C)(C)C(=O)OC3=CC=C(C=C3)S(=O)(=O)CC(C)(C)C(=O)O)C(=O)O
InChI
InChI=1S/C36H42O12S2/c1-33(2,29(37)38)21-49(43,44)27-17-13-25(14-18-27)47-31(41)35(5,6)23-9-11-24(12-10-23)36(7,8)32(42)48-26-15-19-28(20-16-26)50(45,46)22-34(3,4)30(39)40/h9-20H,21-22H2,1-8H3,(H,37,38)(H,39,40)
InChIKey
HVXFLNJFYRWDQU-UHFFFAOYSA-N
Compound name
3-[4-[2-[4-[1-[4-(2-carboxy-2-methylpropyl)sulfonylphenoxy]-2-methyl-1-oxopropan-2-yl]phenyl]-2-methylpropanoyl]oxyphenyl]sulfonyl-2,2-dimethylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

4
Patents

730.2118 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.21908 249.5
[M+Na]+ 753.20102 256.3
[M+NH4]+ 748.24562 242.3
[M+K]+ 769.17496 263.2
[M-H]- 729.20452 250.6
[M+Na-2H]- 751.18647 246.6
[M]+ 730.21125 253.8
[M]- 730.21235 253.8
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