CID 116955

70942-39-1

Structural Information

Molecular Formula
C36H43N7O4S
SMILES
CCC(C)(C)C1=CC(=C(C=C1)OCC(=O)NC2=CC=C(C=C2)N3C(=O)C(C(=N3)OCC)SC4=NN=NN4C5=CC=CC=C5)C(C)(C)CC
InChI
InChI=1S/C36H43N7O4S/c1-8-35(4,5)24-16-21-29(28(22-24)36(6,7)9-2)47-23-30(44)37-25-17-19-27(20-18-25)42-33(45)31(32(39-42)46-10-3)48-34-38-40-41-43(34)26-14-12-11-13-15-26/h11-22,31H,8-10,23H2,1-7H3,(H,37,44)
InChIKey
LHJWGDNBXPSCKP-UHFFFAOYSA-N
Compound name
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[3-ethoxy-5-oxo-4-(1-phenyltetrazol-5-yl)sulfanyl-4H-pyrazol-1-yl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

669.30975 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.31703 259.6
[M+Na]+ 692.29897 270.9
[M+NH4]+ 687.34357 260.9
[M+K]+ 708.27291 267.6
[M-H]- 668.30247 264.2
[M+Na-2H]- 690.28442 267.0
[M]+ 669.30920 262.9
[M]- 669.31030 262.9
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.