CID 110118

Einecs 269-961-3

Structural Information

Molecular Formula
C39H66N2O8
SMILES
CCC(COCC=C)(COCC=C)COC(=O)NC1CCC(CC1)CC2CCC(CC2)NC(=O)OCC(CC)(COCC=C)COCC=C
InChI
InChI=1S/C39H66N2O8/c1-7-21-44-26-38(11-5,27-45-22-8-2)30-48-36(42)40-34-17-13-32(14-18-34)25-33-15-19-35(20-16-33)41-37(43)49-31-39(12-6,28-46-23-9-3)29-47-24-10-4/h7-10,32-35H,1-4,11-31H2,5-6H3,(H,40,42)(H,41,43)
InChIKey
JHDHGEWZDLMHRO-UHFFFAOYSA-N
Compound name
2,2-bis(prop-2-enoxymethyl)butyl N-[4-[[4-[2,2-bis(prop-2-enoxymethyl)butoxycarbonylamino]cyclohexyl]methyl]cyclohexyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

690.48193 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.48921 255.0
[M+Na]+ 713.47115 264.8
[M-H]- 689.47465 256.5
[M+NH4]+ 708.51575 262.7
[M+K]+ 729.44509 261.1
[M+H-H2O]+ 673.47919 253.5
[M+HCOO]- 735.48013 273.2
[M+CH3COO]- 749.49578 282.0
[M+Na-2H]- 711.45660 240.9
[M]+ 690.48138 253.6
[M]- 690.48248 253.6
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.