CID 71310108

129707-63-7

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 364.6
[M+Na]+ 1275.7169 378.0
[M-H]- 1251.7204 357.2
[M+NH4]+ 1270.7615 365.6
[M+K]+ 1291.6909 358.8
[M+H-H2O]+ 1235.7250 343.1
[M+HCOO]- 1297.7259 364.4
[M+CH3COO]- 1311.7416 364.7
[M+Na-2H]- 1273.7024 346.1
[M]+ 1252.7272 382.5
[M]- 1252.7282 382.5
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.