CID 22950645

Schembl14011122

Structural Information

Molecular Formula
C30H47ClN6O4S
SMILES
CCCCCCCCS(=O)(=O)NC1=CC=CC=C1OCC(=O)NC(C)(C)C(C)(C)C2=NN=C3N2NC(=C3Cl)C(C)(C)C
InChI
InChI=1S/C30H47ClN6O4S/c1-9-10-11-12-13-16-19-42(39,40)36-21-17-14-15-18-22(21)41-20-23(38)32-30(7,8)29(5,6)27-34-33-26-24(31)25(28(2,3)4)35-37(26)27/h14-15,17-18,35-36H,9-13,16,19-20H2,1-8H3,(H,32,38)
InChIKey
IPZPLQPPFLEMRV-UHFFFAOYSA-N
Compound name
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

143
Patents

622.3068 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.31408 257.4
[M+Na]+ 645.29602 260.9
[M-H]- 621.29952 259.5
[M+NH4]+ 640.34062 259.4
[M+K]+ 661.26996 255.5
[M+H-H2O]+ 605.30406 249.9
[M+HCOO]- 667.30500 258.9
[M+CH3COO]- 681.32065 262.4
[M+Na-2H]- 643.28147 258.1
[M]+ 622.30625 268.3
[M]- 622.30735 268.3
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.