CID 513711

Bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 33-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-33-azatetradecacyclo[16.16.1.116,19.01,31.04,30.06,28.08,27.010,25.011,13.014,24.020,31.021,29.022,26.023,36]hexatriaconta-2,4(30),5,8,10(25),14(24),15,18(35),19,21(29),22(26),23(36),27-tridecaene-12,12-dicarboxylate

Structural Information

Molecular Formula
C57H60N2O12
SMILES
COCCOCCOCCOC(=O)C1(C2C1C3=C4C5=C2C=C6CC7=CC8=C9C1=C2C(=C5C6=C71)C4=C1C(=C3)CC3=CC4(C9(C2=C31)CN(C4)CCOCCOCCN)C=C8)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)50-36-26-33-24-32-23-31-3-4-55-28-35-25-34-27-37(51(50)57)43-42(36)44-38(33)39(32)47-48-46(44)45(43)40(34)41(35)52(48)56(55,49(31)47)30-59(29-55)6-8-65-14-13-64-7-5-58/h3-4,23,26-28,50-51H,5-22,24-25,29-30,58H2,1-2H3
InChIKey
RLEKDGJWEKEEPR-UHFFFAOYSA-N
Compound name
bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 33-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-33-azatetradecacyclo[16.16.1.116,19.01,31.04,30.06,28.08,27.010,25.011,13.014,24.020,31.021,29.022,26.023,36]hexatriaconta-2,4(30),5,8,10(25),14(24),15,18(35),19,21(29),22(26),23(36),27-tridecaene-12,12-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

964.4146 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 965.42188 336.3
[M+Na]+ 987.40382 345.2
[M-H]- 963.40732 338.4
[M+NH4]+ 982.44842 340.4
[M+K]+ 1003.3778 347.4
[M+H-H2O]+ 947.41186 329.0
[M+HCOO]- 1009.4128 339.9
[M+CH3COO]- 1023.4285 340.8
[M+Na-2H]- 985.38927 331.2
[M]+ 964.41405 352.5
[M]- 964.41515 352.5
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.