CID 134693678

Carbamic acid, n,n'-((3-heptyl-4-pentyl-1,2-cyclohexanediyl)di-9,1-nonanediyl)bis-, c,c'-bis(2-oxiranylmethyl) ester

Structural Information

Molecular Formula
C44H82N2O6
SMILES
CCCCCCCC1C(CCC(C1CCCCCCCCCNC(=O)OCC2CO2)CCCCCCCCCNC(=O)OCC3CO3)CCCCC
InChI
InChI=1S/C44H82N2O6/c1-3-5-7-14-21-27-41-37(25-19-6-4-2)29-30-38(26-20-15-10-8-12-17-23-31-45-43(47)51-35-39-33-49-39)42(41)28-22-16-11-9-13-18-24-32-46-44(48)52-36-40-34-50-40/h37-42H,3-36H2,1-2H3,(H,45,47)(H,46,48)
InChIKey
ZYCNDBUVQYXEFA-UHFFFAOYSA-N
Compound name
oxiran-2-ylmethyl N-[9-[2-heptyl-6-[9-(oxiran-2-ylmethoxycarbonylamino)nonyl]-3-pentylcyclohexyl]nonyl]carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

734.6173 Da
Monoisotopic Mass

15.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.62458 267.4
[M+Na]+ 757.60652 306.5
[M-H]- 733.61002 287.2
[M+NH4]+ 752.65112 298.9
[M+K]+ 773.58046 256.7
[M+H-H2O]+ 717.61456 257.6
[M+HCOO]- 779.61550 311.2
[M+CH3COO]- 793.63115 287.3
[M+Na-2H]- 755.59197 257.1
[M]+ 734.61675 304.0
[M]- 734.61785 304.0
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.