CID 4074480

107047-28-9

Structural Information

Molecular Formula
C40H50N8O4S
SMILES
CCC(C)(C)C1=CC(=C(C=C1)OCCCC(=O)NC2=CC=C(C=C2)N3C(=O)C(C(=N3)N4CCCC4)SC5=NN=NN5C6=CC=C(C=C6)O)C(C)(C)CC
InChI
InChI=1S/C40H50N8O4S/c1-7-39(3,4)27-13-22-33(32(26-27)40(5,6)8-2)52-25-11-12-34(50)41-28-14-16-29(17-15-28)47-37(51)35(36(43-47)46-23-9-10-24-46)53-38-42-44-45-48(38)30-18-20-31(49)21-19-30/h13-22,26,35,49H,7-12,23-25H2,1-6H3,(H,41,50)
InChIKey
CQPXMSQZGVZRIN-UHFFFAOYSA-N
Compound name
4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[4-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-5-oxo-3-pyrrolidin-1-yl-4H-pyrazol-1-yl]phenyl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

738.36755 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.37483 268.0
[M+Na]+ 761.35677 277.4
[M+NH4]+ 756.40137 268.5
[M+K]+ 777.33071 277.1
[M-H]- 737.36027 273.3
[M+Na-2H]- 759.34222 274.7
[M]+ 738.36700 271.0
[M]- 738.36810 271.0
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

No patent data available for this compound.