CID 6455191

65749-37-3

Structural Information

Molecular Formula
C45H51Cl3N6O5
SMILES
CCC(C)(C)C1=CC(=C(C=C1)OCC(=O)NC2=CC=CC(=C2)C(=O)NC3=NN(C(=O)C3=NC4=C(C=C(C=C4)N(CC)CCO)C)C5=C(C=C(C=C5Cl)Cl)Cl)C(C)(C)CC
InChI
InChI=1S/C45H51Cl3N6O5/c1-9-44(5,6)29-15-18-37(33(23-29)45(7,8)10-2)59-26-38(56)49-31-14-12-13-28(22-31)42(57)51-41-39(43(58)54(52-41)40-34(47)24-30(46)25-35(40)48)50-36-17-16-32(21-27(36)4)53(11-3)19-20-55/h12-18,21-25,55H,9-11,19-20,26H2,1-8H3,(H,49,56)(H,51,52,57)
InChIKey
WUCNFXSTEJBBSR-UHFFFAOYSA-N
Compound name
3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-5-oxo-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

48
Patents

860.29865 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 861.30593 303.7
[M+Na]+ 883.28787 305.1
[M-H]- 859.29137 315.7
[M+NH4]+ 878.33247 296.7
[M+K]+ 899.26181 301.2
[M+H-H2O]+ 843.29591 290.9
[M+HCOO]- 905.29685 304.0
[M+CH3COO]- 919.31250 314.1
[M+Na-2H]- 881.27332 295.4
[M]+ 860.29810 315.2
[M]- 860.29920 315.2
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