CID 135708139

150779-67-2

Structural Information

Molecular Formula
C55H71Cl4N5O4S
SMILES
CCCCCCCCCCCCCC(=O)NC1=CC(=C(C=C1)Cl)N=C2C(C(=O)N(N2)C3=C(C=C(C=C3Cl)Cl)Cl)SC4=CC=CC=C4NC(=O)C(CC)OC5=C(C=C(C=C5)C(C)(C)CC)C(C)(C)CC
InChI
InChI=1S/C55H71Cl4N5O4S/c1-9-13-14-15-16-17-18-19-20-21-22-27-48(65)60-38-29-30-40(57)44(35-38)61-51-50(53(67)64(63-51)49-41(58)33-37(56)34-42(49)59)69-47-26-24-23-25-43(47)62-52(66)45(10-2)68-46-31-28-36(54(5,6)11-3)32-39(46)55(7,8)12-4/h23-26,28-35,45,50H,9-22,27H2,1-8H3,(H,60,65)(H,61,63)(H,62,66)
InChIKey
XJCRAIGPEKPMRD-UHFFFAOYSA-N
Compound name
N-[3-[[4-[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]sulfanyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]-4-chlorophenyl]tetradecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

1037.3981 Da
Monoisotopic Mass

19.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1038.4054 345.2
[M+Na]+ 1060.3873 353.8
[M+NH4]+ 1055.4319 345.1
[M+K]+ 1076.3613 342.3
[M-H]- 1036.3908 350.3
[M+Na-2H]- 1058.3728 346.6
[M]+ 1037.3976 349.1
[M]- 1037.3986 349.1
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