CID 513706

2-[2-[2-[13-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4,13-dimethyl-4,13-diazoniatetradecacyclo[21.13.1.121,24.02,6.07,35.09,33.011,15.011,32.016,30.019,29.025,36.026,34.027,31.028,38]octatriaconta-1(36),7(35),8,16(30),17,19,21(38),23(37),24,26,28,31,33-tridecaen-4-yl]ethoxy]ethoxy]ethanamine

Structural Information

Molecular Formula
C50H54N4O4
SMILES
C[N+]1(CC2C(C1)C3=C4C5=C2C=C6CC7=C8C6=C5C9=C1C8=C2C(=C7)C=CC5=C2C1=C1C(=C49)C(=C3)CC11C5C[N+](C1)(C)CCOCCOCCN)CCOCCOCCN
InChI
InChI=1S/C50H54N4O4/c1-53(7-11-57-15-13-55-9-5-51)22-33-31-19-28-18-27-17-26-3-4-30-35-24-54(2,8-12-58-16-14-56-10-6-52)25-50(35)21-29-20-32(34(33)23-53)42-41(31)44-38(28)37(27)43-36(26)40(30)48-47(43)46(44)45(42)39(29)49(48)50/h3-4,17,19-20,33-35H,5-16,18,21-25,51-52H2,1-2H3/q+2
InChIKey
KFMGIWYOKOFYKN-UHFFFAOYSA-N
Compound name
2-[2-[2-[13-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4,13-dimethyl-4,13-diazoniatetradecacyclo[21.13.1.121,24.02,6.07,35.09,33.011,15.011,32.016,30.019,29.025,36.026,34.027,31.028,38]octatriaconta-1(36),7(35),8,16(30),17,19,21(38),23(37),24,26,28,31,33-tridecaen-4-yl]ethoxy]ethoxy]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

774.4145 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.42178 184.4
[M+Na]+ 797.40372 178.6
[M-H]- 773.40722 186.6
[M+NH4]+ 792.44832 198.1
[M+K]+ 813.37766 166.1
[M+H-H2O]+ 757.41176 173.6
[M+HCOO]- 819.41270 181.8
[M+CH3COO]- 833.42835 336.2
[M+Na-2H]- 795.38917 323.5
[M]+ 774.41395 364.4
[M]- 774.41505 364.4
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.