CID 161672

Dtxsid80865558

Structural Information

Molecular Formula
C52H61ClN2O8S
SMILES
CCC(C)(C)C1=CC(=C(C=C1)OCCCC(=O)NC2=CC(=C(C=C2)Cl)NC(=O)C(C(=O)C(C)(C)C)OC3=CC=C(C=C3)S(=O)(=O)C4=CC=C(C=C4)OCC5=CC=CC=C5)C(C)(C)CC
InChI
InChI=1S/C52H61ClN2O8S/c1-10-51(6,7)36-19-30-45(42(32-36)52(8,9)11-2)61-31-15-18-46(56)54-37-20-29-43(53)44(33-37)55-49(58)47(48(57)50(3,4)5)63-39-23-27-41(28-24-39)64(59,60)40-25-21-38(22-26-40)62-34-35-16-13-12-14-17-35/h12-14,16-17,19-30,32-33,47H,10-11,15,18,31,34H2,1-9H3,(H,54,56)(H,55,58)
InChIKey
AHFGXYNQFIKDFT-UHFFFAOYSA-N
Compound name
N-[5-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]pentanamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

70
Patents

908.3837 Da
Monoisotopic Mass

13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.39098 302.6
[M+Na]+ 931.37292 297.2
[M-H]- 907.37642 313.9
[M+NH4]+ 926.41752 291.3
[M+K]+ 947.34686 296.8
[M+H-H2O]+ 891.38096 288.9
[M+HCOO]- 953.38190 302.4
[M+CH3COO]- 967.39755 314.9
[M+Na-2H]- 929.35837 302.0
[M]+ 908.38315 313.8
[M]- 908.38425 313.8
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