CID 513699

Ethanamine, 2,2'-[(8b,9,11,11a,13-pentahydro-1h,7h-3a,14-methenocyclopent[1,10]indeno[1'',7'',6'',5'':3',4',5']pyrrolo[3'',4'':6',7']fluoreno[2',1',9',8':5,6,7,8]acephenanthryleno[4,3-de]isoindole-2,10(3h)-diyl)bis(2,1-ethanediyloxy-2,1-ethanediyloxy)]bis-

Structural Information

Molecular Formula
C48H48N4O4
SMILES
C1C2C(CN1CCOCCOCCN)C3=C4C5=C2C=C6CC7=CC8=C9C1=C2C(=C5C6=C71)C4=C1C(=C3)CC3=CC4(C9(C2=C31)CN(C4)CCOCCOCCN)C=C8
InChI
InChI=1S/C48H48N4O4/c49-3-7-53-11-13-55-9-5-51-21-32-30-18-27-16-26-15-25-1-2-47-20-29-17-28-19-31(33(32)22-51)39-38(30)40-34(27)35(26)43-44-42(40)41(39)36(28)37(29)46(44)48(47,45(25)43)24-52(23-47)6-10-56-14-12-54-8-4-50/h1-2,15,18-20,32-33H,3-14,16-17,21-24,49-50H2
InChIKey
ZCCXTBWFEDOKIB-UHFFFAOYSA-N
Compound name
2-[2-[2-[35-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-13,35-diazatetradecacyclo[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

744.36755 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.37483 179.0
[M+Na]+ 767.35677 173.8
[M-H]- 743.36027 182.0
[M+NH4]+ 762.40137 193.1
[M+K]+ 783.33071 169.5
[M+H-H2O]+ 727.36481 167.6
[M+HCOO]- 789.36575 177.9
[M+CH3COO]- 803.38140 180.7
[M+Na-2H]- 765.34222 310.4
[M]+ 744.36700 336.0
[M]- 744.36810 336.0
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.