CID 16687808

81422-13-1

Structural Information

Molecular Formula
C88H52Al2N16O3Si2
SMILES
C1=CC=C(C=C1)[Si](C2=CC=CC=C2)(O[Al]3N4C5=C6C=CC=CC6=C4N=C7C8=CC=CC=C8C(=N7)N=C9N3C(=NC1=NC(=N5)C2=CC=CC=C21)C1=CC=CC=C19)O[Si](C1=CC=CC=C1)(C1=CC=CC=C1)O[Al]1N2C3=C4C=CC=CC4=C2N=C2C4=CC=CC=C4C(=N2)N=C2N1C(=NC1=NC(=N3)C3=CC=CC=C31)C1=CC=CC=C12
InChI
InChI=1S/2C32H16N8.C24H20O3Si2.2Al/c2*1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;25-28(21-13-5-1-6-14-21,22-15-7-2-8-16-22)27-29(26,23-17-9-3-10-18-23)24-19-11-4-12-20-24;;/h2*1-16H;1-20H;;/q3*-2;2*+3
InChIKey
SOXUFWWDYNOJTR-UHFFFAOYSA-N
Compound name
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-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yloxy-[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-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yloxy(diphenyl)silyl]oxy-diphenylsilane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

1490.3578 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1491.3651 308.8
[M+Na]+ 1513.3470 315.1
[M+NH4]+ 1508.3916 312.6
[M+K]+ 1529.3210 316.3
[M-H]- 1489.3505 313.5
[M+Na-2H]- 1511.3325 309.6
[M]+ 1490.3573 312.3
[M]- 1490.3583 312.3
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

patents stripe