CID 71310108

Dtxsid90746066

Structural Information

Molecular Formula
C70H101AlN8O9Si
SMILES
CCCCOC1=CC=C(C2=C3NC(=C12)NC4=C5C(=CC=C(C5=C6N4[Al](N7C(=C8C(=CC=C(C8=C7NC9=C1C(=CC=C(C1=C(N9)N6)OCCCC)OCCCC)OCCCC)OCCCC)N3)O[Si](CC)(CC)CC)OCCCC)OCCCC)OCCCC
InChI
InChI=1S/C64H86N8O8.C6H15OSi.Al/c1-9-17-33-73-41-25-26-42(74-34-18-10-2)50-49(41)57-65-58(50)70-60-53-45(77-37-21-13-5)29-30-46(78-38-22-14-6)54(53)62(67-60)72-64-56-48(80-40-24-16-8)32-31-47(79-39-23-15-7)55(56)63(68-64)71-61-52-44(76-36-20-12-4)28-27-43(75-35-19-11-3)51(52)59(66-61)69-57;1-4-8(7,5-2)6-3;/h25-32,65,68-72H,9-24,33-40H2,1-8H3;4-6H2,1-3H3;/q-2;-1;+3
InChIKey
ASQADDPUTARNCA-UHFFFAOYSA-N
Compound name
triethyl-[(3,6,12,15,21,24,30,33-octabutoxy-9,18,27,36,37,39,40,41-octaza-38-aluminadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaen-38-yl)oxy]silane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1252.7277 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1253.7350 357.5
[M+Na]+ 1275.7169 365.8
[M+NH4]+ 1270.7615 361.4
[M+K]+ 1291.6909 362.1
[M-H]- 1251.7204 360.3
[M+Na-2H]- 1273.7024 352.0
[M]+ 1252.7272 361.2
[M]- 1252.7282 361.2
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.