CID 513704

2-[2-[2-[35-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-13,35-dimethyl-13,35-diazoniatetradecacyclo[18.16.1.118,21.01,33.04,32.06,30.08,29.010,27.011,15.016,26.022,33.023,31.024,28.025,38]octatriaconta-2,4(32),5,8,10(27),16(26),17,20(37),21,23(31),24(28),25(38),29-tridecaen-13-yl]ethoxy]ethoxy]ethanamine

Structural Information

Molecular Formula
C50H54N4O4
SMILES
C[N+]1(CC2C(C1)C3=C4C5=C2C=C6CC7=CC8=C9C1=C2C(=C5C6=C71)C4=C1C(=C3)CC3=CC4(C9(C2=C31)C[N+](C4)(C)CCOCCOCCN)C=C8)CCOCCOCCN
InChI
InChI=1S/C50H54N4O4/c1-53(7-11-57-15-13-55-9-5-51)23-34-32-20-29-18-28-17-27-3-4-49-22-31-19-30-21-33(35(34)24-53)41-40(32)42-36(29)37(28)45-46-44(42)43(41)38(30)39(31)48(46)50(49,47(27)45)26-54(2,25-49)8-12-58-16-14-56-10-6-52/h3-4,17,20-22,34-35H,5-16,18-19,23-26,51-52H2,1-2H3/q+2
InChIKey
XILONUCQHGWCKX-UHFFFAOYSA-N
Compound name
2-[2-[2-[35-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-13,35-dimethyl-13,35-diazoniatetradecacyclo[18.16.1.118,21.01,33.04,32.06,30.08,29.010,27.011,15.016,26.022,33.023,31.024,28.025,38]octatriaconta-2,4(32),5,8,10(27),16(26),17,20(37),21,23(31),24(28),25(38),29-tridecaen-13-yl]ethoxy]ethoxy]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

774.4145 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.42178 184.1
[M+Na]+ 797.40372 179.4
[M-H]- 773.40722 186.5
[M+NH4]+ 792.44832 199.1
[M+K]+ 813.37766 165.5
[M+H-H2O]+ 757.41176 171.4
[M+HCOO]- 819.41270 181.2
[M+CH3COO]- 833.42835 184.8
[M+Na-2H]- 795.38917 327.4
[M]+ 774.41395 367.6
[M]- 774.41505 367.6
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.