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 268.1
[M+Na]+ 761.35677 269.6
[M-H]- 737.36027 278.9
[M+NH4]+ 756.40137 260.9
[M+K]+ 777.33071 263.4
[M+H-H2O]+ 721.36481 257.7
[M+HCOO]- 783.36575 270.3
[M+CH3COO]- 797.38140 280.5
[M+Na-2H]- 759.34222 258.4
[M]+ 738.36700 272.5
[M]- 738.36810 272.5
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.