CID 513700

[2-(2-{2-[2-{2-[2-(2-aminoethoxy)ethoxy]ethyl}-3a,7,8b,9,11,11a-hexahydro-13,13c-methano-2,10-diazacyclopenta[jkl]biscyclopenta[4,5]acenaphtho[3,2,1,8-cdefg:3',2',1',8'-opqra]triphenylen-10(3h)-yl]ethoxy}ethoxy)ethyl]amine

Structural Information

Molecular Formula
C48H48N4O4
SMILES
C1C2C(CN1CCOCCOCCN)C3=C4C5=C2C=C6CC7=C8C6=C5C9=C1C8=C2C(=C7)C=CC5=C2C1=C1C(=C49)C(=C3)CC11C5CN(C1)CCOCCOCCN
InChI
InChI=1S/C48H48N4O4/c49-3-7-53-11-13-55-9-5-51-20-31-29-17-26-16-25-15-24-1-2-28-33-22-52(6-10-56-14-12-54-8-4-50)23-48(33)19-27-18-30(32(31)21-51)40-39(29)42-36(26)35(25)41-34(24)38(28)46-45(41)44(42)43(40)37(27)47(46)48/h1-2,15,17-18,31-33H,3-14,16,19-23,49-50H2
InChIKey
NUVALKDBRKYVSF-UHFFFAOYSA-N
Compound name
2-[2-[2-[13-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4,13-diazatetradecacyclo[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

744.36755 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.37483 179.9
[M+Na]+ 767.35677 173.6
[M-H]- 743.36027 182.6
[M+NH4]+ 762.40137 192.6
[M+K]+ 783.33071 170.6
[M+H-H2O]+ 727.36481 170.4
[M+HCOO]- 789.36575 179.0
[M+CH3COO]- 803.38140 181.3
[M+Na-2H]- 765.34222 306.8
[M]+ 744.36700 333.1
[M]- 744.36810 333.1
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.