CID 134693679

2-propenoic acid, 2-methyl-, 2-hydroxyethyl ester, ester with n,n'-((3-heptyl-4-pentyl-1,2-cyclohexanediyl)di-9,1-nonanediyl)bis(carbamic acid) mono(2-oxiranylmethyl) ester

Structural Information

Molecular Formula
C47H86N2O7
SMILES
CCCCCCCC1C(CCC(C1CCCCCCCCCNC(=O)OCC2CO2)CCCCCCCCCNC(=O)OCCOC(=O)C(=C)C)CCCCC
InChI
InChI=1S/C47H86N2O7/c1-5-7-9-16-23-29-43-40(27-21-8-6-2)31-32-41(44(43)30-24-18-13-11-15-20-26-34-49-47(52)56-38-42-37-55-42)28-22-17-12-10-14-19-25-33-48-46(51)54-36-35-53-45(50)39(3)4/h40-44H,3,5-38H2,1-2,4H3,(H,48,51)(H,49,52)
InChIKey
OBFHSFLTMYZZHX-UHFFFAOYSA-N
Compound name
2-[9-[3-heptyl-2-[9-(oxiran-2-ylmethoxycarbonylamino)nonyl]-4-pentylcyclohexyl]nonylcarbamoyloxy]ethyl 2-methylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

790.6435 Da
Monoisotopic Mass

16.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.65078 297.8
[M+Na]+ 813.63272 308.5
[M-H]- 789.63622 292.2
[M+NH4]+ 808.67732 305.4
[M+K]+ 829.60666 308.4
[M+H-H2O]+ 773.64076 301.2
[M+HCOO]- 835.64170 305.6
[M+CH3COO]- 849.65735 302.9
[M+Na-2H]- 811.61817 281.2
[M]+ 790.64295 301.1
[M]- 790.64405 301.1
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.