CID 513708

2-[2-[2-[30-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4,30-dimethyl-4,30-diazoniatetradecacyclo[18.16.1.118,21.02,6.07,35.09,33.011,32.013,27.016,26.022,36.023,34.024,28.028,32.025,38]octatriaconta-1(36),7(35),8,11,13(27),14,16,18(38),20(37),21,23,25,33-tridecaen-4-yl]ethoxy]ethoxy]ethanamine

Structural Information

Molecular Formula
C50H54N4O4
SMILES
C[N+]1(CC2C(C1)C3=C4C5=C2C=C6CC7=CC8=C9C1=C2C%10=C(CC(=C3)C%10=C4C3=C2C92C7(C6=C53)C[N+](C2)(C)CCOCCOCCN)C=C1C=C8)CCOCCOCCN
InChI
InChI=1S/C50H54N4O4/c1-53(7-11-57-15-13-55-9-5-51)23-35-33-21-30-18-29-17-27-3-4-28-19-32-20-31-22-34(36(35)24-53)41-40(33)42-37(30)38(29)43-39(27)46(28)50-26-54(2,8-12-58-16-14-56-10-6-52)25-49(32,50)47(31)44(41)45(42)48(43)50/h3-4,17,19,21-22,35-36H,5-16,18,20,23-26,51-52H2,1-2H3/q+2
InChIKey
FLQTUVFLQNFQAG-UHFFFAOYSA-N
Compound name
2-[2-[2-[30-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4,30-dimethyl-4,30-diazoniatetradecacyclo[18.16.1.118,21.02,6.07,35.09,33.011,32.013,27.016,26.022,36.023,34.024,28.028,32.025,38]octatriaconta-1(36),7(35),8,11,13(27),14,16,18(38),20(37),21,23,25,33-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

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.42178 183.7
[M+Na]+ 797.40372 178.5
[M-H]- 773.40722 185.7
[M+NH4]+ 792.44832 198.7
[M+K]+ 813.37766 164.4
[M+H-H2O]+ 757.41176 171.1
[M+HCOO]- 819.41270 179.8
[M+CH3COO]- 833.42835 184.1
[M+Na-2H]- 795.38917 329.8
[M]+ 774.41395 369.1
[M]- 774.41505 369.1
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.