CID 162991

30818-18-9

Structural Information

Molecular Formula
C40H50N8O3S
SMILES
CCC(C(=O)NC1=CC=C(C=C1)N2C(=O)C(C(=N2)N3CCCC3)SC4=NN=NN4C5=CC=CC=C5)OC6=C(C=C(C=C6)C(C)(C)CC)C(C)(C)CC
InChI
InChI=1S/C40H50N8O3S/c1-8-32(51-33-23-18-27(39(4,5)9-2)26-31(33)40(6,7)10-3)36(49)41-28-19-21-30(22-20-28)47-37(50)34(35(43-47)46-24-14-15-25-46)52-38-42-44-45-48(38)29-16-12-11-13-17-29/h11-13,16-23,26,32,34H,8-10,14-15,24-25H2,1-7H3,(H,41,49)
InChIKey
XBRACQJIEMMORN-UHFFFAOYSA-N
Compound name
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[5-oxo-4-(1-phenyltetrazol-5-yl)sulfanyl-3-pyrrolidin-1-yl-4H-pyrazol-1-yl]phenyl]butanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

42
Patents

722.3727 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.37998 261.9
[M+Na]+ 745.36192 271.7
[M+NH4]+ 740.40652 263.2
[M+K]+ 761.33586 271.2
[M-H]- 721.36542 267.7
[M+Na-2H]- 743.34737 269.7
[M]+ 722.37215 265.2
[M]- 722.37325 265.2
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