CID 513712

Bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 6-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-azatetradecacyclo[16.16.1.12,9.03,17.04,8.04,15.08,12.010,31.011,28.013,26.014,24.016,22.019,21.033,36]hexatriaconta-1(35),2,9,11,13(26),14,16(22),17,23,27,29,31,33(36)-tridecaene-20,20-dicarboxylate

Structural Information

Molecular Formula
C57H60N2O12
SMILES
COCCOCCOCCOC(=O)C1(C2C1C3=C4C5=C2C=C6CC7=C8C6=C5C91C4=C2C(=C3)CC3=C2C2=C4C(=C3)C=CC(=C7)C4=C8C29CN(C1)CCOCCOCCN)C(=O)OCCOCCOCCOC
InChI
InChI=1S/C57H60N2O12/c1-62-9-11-66-15-17-68-19-21-70-53(60)57(54(61)71-22-20-69-18-16-67-12-10-63-2)47-37-27-35-25-33-23-31-3-4-32-24-34-26-36-28-38(48(47)57)46-45(37)51-43(35)41(33)49-39(31)40(32)50-42(34)44(36)52(46)56(51)30-59(29-55(49,50)56)6-8-65-14-13-64-7-5-58/h3-4,23-24,27-28,47-48H,5-22,25-26,29-30,58H2,1-2H3
InChIKey
FUXLYHPUOYPZRS-UHFFFAOYSA-N
Compound name
bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 6-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-6-azatetradecacyclo[16.16.1.12,9.03,17.04,8.04,15.08,12.010,31.011,28.013,26.014,24.016,22.019,21.033,36]hexatriaconta-1(35),2,9,11,13(26),14,16(22),17,23,27,29,31,33(36)-tridecaene-20,20-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

964.4146 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 965.42188 338.7
[M+Na]+ 987.40382 347.1
[M-H]- 963.40732 340.4
[M+NH4]+ 982.44842 342.5
[M+K]+ 1003.3778 349.7
[M+H-H2O]+ 947.41186 331.3
[M+HCOO]- 1009.4128 342.0
[M+CH3COO]- 1023.4285 342.8
[M+Na-2H]- 985.38927 333.4
[M]+ 964.41405 353.8
[M]- 964.41515 353.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.