CID 58676083

2-propenoic acid, 1,1'-(2-(((1-oxo-2-propen-1-yl)oxy)methyl)-2-((((((1,3,3-trimethyl-5-(((3-((1-oxo-2-propen-1-yl)oxy)-2,2-bis(((1-oxo-2-propen-1-yl)oxy)methyl)propoxy)carbonyl)amino)cyclohexyl)methyl)amino)carbonyl)oxy)methyl)-1,3-propanediyl) ester

Structural Information

Molecular Formula
C40H54N2O16
SMILES
CC1(CC(CC(C1)(C)CNC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)NC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)C
InChI
InChI=1S/C40H54N2O16/c1-10-29(43)51-20-39(21-52-30(44)11-2,22-53-31(45)12-3)26-57-35(49)41-19-38(9)17-28(16-37(7,8)18-38)42-36(50)58-27-40(23-54-32(46)13-4,24-55-33(47)14-5)25-56-34(48)15-6/h10-15,28H,1-6,16-27H2,7-9H3,(H,41,49)(H,42,50)
InChIKey
ZTGXBJGBQKUALH-UHFFFAOYSA-N
Compound name
[2,2-bis(prop-2-enoyloxymethyl)-3-[[1,3,3-trimethyl-5-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]carbonylamino]cyclohexyl]methylcarbamoyloxy]propyl] prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

64
Patents

818.34735 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.35463 281.5
[M+Na]+ 841.33657 292.4
[M-H]- 817.34007 301.4
[M+NH4]+ 836.38117 307.2
[M+K]+ 857.31051 291.6
[M+H-H2O]+ 801.34461 282.4
[M+HCOO]- 863.34555 281.9
[M+CH3COO]- 877.36120 295.9
[M+Na-2H]- 839.32202 270.2
[M]+ 818.34680 287.8
[M]- 818.34790 287.8
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

patents stripe