CID 18716640

135937-20-1

Structural Information

Molecular Formula
C40H48N2O9S2
SMILES
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OC2=C(C=C(C=C2)NS(=O)(=O)C)NC(=O)C(C(=O)C(C)(C)C)OC3=CC=C(C=C3)S(=O)(=O)C4=CC=C(C=C4)O
InChI
InChI=1S/C40H48N2O9S2/c1-38(2,3)25-40(7,8)26-10-15-29(16-11-26)50-34-23-12-27(42-52(9,46)47)24-33(34)41-37(45)35(36(44)39(4,5)6)51-30-17-21-32(22-18-30)53(48,49)31-19-13-28(43)14-20-31/h10-24,35,42-43H,25H2,1-9H3,(H,41,45)
InChIKey
ADEHPEDTWPPVHI-UHFFFAOYSA-N
Compound name
2-[4-(4-hydroxyphenyl)sulfonylphenoxy]-N-[5-(methanesulfonamido)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]phenyl]-4,4-dimethyl-3-oxopentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

764.28015 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.28743 266.7
[M+Na]+ 787.26937 272.2
[M+NH4]+ 782.31397 266.0
[M+K]+ 803.24331 268.4
[M-H]- 763.27287 268.3
[M+Na-2H]- 785.25482 274.1
[M]+ 764.27960 268.7
[M]- 764.28070 268.7
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