CID 56842514

Einecs 283-171-6

Structural Information

Molecular Formula
C42H58Cl3N5O6
SMILES
CCCCCCCCCCCCCCCCCCN([C@@H](CC(=O)NC1=CC=CC(=C1)C(=O)NC2=NN(C(=O)C2)C3=C(C=C(C=C3Cl)Cl)Cl)C(=O)O)C(=O)C(C)C
InChI
InChI=1S/C42H58Cl3N5O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-49(41(54)29(2)3)35(42(55)56)27-37(51)46-32-22-20-21-30(24-32)40(53)47-36-28-38(52)50(48-36)39-33(44)25-31(43)26-34(39)45/h20-22,24-26,29,35H,4-19,23,27-28H2,1-3H3,(H,46,51)(H,55,56)(H,47,48,53)/t35-/m0/s1
InChIKey
AMBHRCZUHVVLOU-DHUJRADRSA-N
Compound name
(2S)-2-[2-methylpropanoyl(octadecyl)amino]-4-oxo-4-[3-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]anilino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

833.3453 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 834.352576 292.8
[M+Na]+ 856.334518 289.4
[M-H]- 832.338024 296.5
[M+NH4]+ 851.379123 286.4
[M+K]+ 872.308458 284.2
[M+H-H2O]+ 816.342560 282.9
[M+HCOO]- 878.343501 290.7
[M+CH3COO]- 892.359151 304.4
[M+Na-2H]- 854.319966 277.8
[M]+ 833.34475142 304.9
[M]- 833.34584858 304.9
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.