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]+ 861.305926 303.7
[M+Na]+ 883.287868 305.1
[M-H]- 859.291374 315.7
[M+NH4]+ 878.332473 296.7
[M+K]+ 899.261808 301.2
[M+H-H2O]+ 843.295910 290.9
[M+HCOO]- 905.296851 304.0
[M+CH3COO]- 919.312501 314.1
[M+Na-2H]- 881.273316 295.4
[M]+ 860.29810142 315.2
[M]- 860.29919858 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