CID 106718

Carbamic acid, (methylenedi-4,1-cyclohexanediyl)bis-, bis(2-oxo-1,2-diphenylethyl) ester

Structural Information

Molecular Formula
C43H46N2O6
SMILES
C1CC(CCC1CC2CCC(CC2)NC(=O)OC(C3=CC=CC=C3)C(=O)C4=CC=CC=C4)NC(=O)OC(C5=CC=CC=C5)C(=O)C6=CC=CC=C6
InChI
InChI=1S/C43H46N2O6/c46-38(32-13-5-1-6-14-32)40(34-17-9-3-10-18-34)50-42(48)44-36-25-21-30(22-26-36)29-31-23-27-37(28-24-31)45-43(49)51-41(35-19-11-4-12-20-35)39(47)33-15-7-2-8-16-33/h1-20,30-31,36-37,40-41H,21-29H2,(H,44,48)(H,45,49)
InChIKey
YQWPDWHCQZWVLX-UHFFFAOYSA-N
Compound name
(2-oxo-1,2-diphenylethyl) N-[4-[[4-[(2-oxo-1,2-diphenylethoxy)carbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

686.3356 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.34288 255.9
[M+Na]+ 709.32482 245.8
[M-H]- 685.32832 267.6
[M+NH4]+ 704.36942 249.3
[M+K]+ 725.29876 243.3
[M+H-H2O]+ 669.33286 240.4
[M+HCOO]- 731.33380 263.4
[M+CH3COO]- 745.34945 276.9
[M+Na-2H]- 707.31027 247.9
[M]+ 686.33505 245.8
[M]- 686.33615 245.8
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.