CID 18451583

(1r,2r)-n,n'-dihydroxy-n,n'-bis(bis(3,5-dimethylphenyl)acetyl)-1,2-cyclohexanediamine

Structural Information

Molecular Formula
C42H50N2O4
SMILES
CC1=CC(=CC(=C1)C(C2=CC(=CC(=C2)C)C)C(=O)N(C3CCCCC3N(C(=O)C(C4=CC(=CC(=C4)C)C)C5=CC(=CC(=C5)C)C)O)O)C
InChI
InChI=1S/C42H50N2O4/c1-25-13-26(2)18-33(17-25)39(34-19-27(3)14-28(4)20-34)41(45)43(47)37-11-9-10-12-38(37)44(48)42(46)40(35-21-29(5)15-30(6)22-35)36-23-31(7)16-32(8)24-36/h13-24,37-40,47-48H,9-12H2,1-8H3
InChIKey
UXJIDQVUTGVBNI-UHFFFAOYSA-N
Compound name
N-[2-[[2,2-bis(3,5-dimethylphenyl)acetyl]-hydroxyamino]cyclohexyl]-2,2-bis(3,5-dimethylphenyl)-N-hydroxyacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

646.3771 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.38438 261.4
[M+Na]+ 669.36632 259.7
[M-H]- 645.36982 274.5
[M+NH4]+ 664.41092 259.8
[M+K]+ 685.34026 257.2
[M+H-H2O]+ 629.37436 247.9
[M+HCOO]- 691.37530 271.7
[M+CH3COO]- 705.39095 284.6
[M+Na-2H]- 667.35177 248.2
[M]+ 646.37655 260.0
[M]- 646.37765 260.0
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.