CID 4075329

85214-70-6

Structural Information

Molecular Formula
C48H50N8O2Si
SMILES
CC(C)(C)C1=CC2=C(C=C1)C3=NC4=C5C=C(C=CC5=C6N4[Si](N7C(=NC2=N3)C8=C(C7=NC9=NC(=N6)C1=C9C=CC(=C1)C(C)(C)C)C=C(C=C8)C(C)(C)C)(O)O)C(C)(C)C
InChI
InChI=1S/C48H50N8O2Si/c1-45(2,3)25-13-17-29-33(21-25)39-49-37(29)51-43-36-24-28(48(10,11)12)16-20-32(36)42-54-40-34-22-26(46(4,5)6)14-18-30(34)38(50-40)52-44-35-23-27(47(7,8)9)15-19-31(35)41(53-39)55(44)59(57,58)56(42)43/h13-24,57-58H,1-12H3
InChIKey
YTJFELPKNFDSGI-UHFFFAOYSA-N
Compound name
4,13,22,31-tetratert-butyl-38,38-dihydroxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1(36),2(7),3,5,8,10(41),11(16),12,14,17,19,21,23,25,27,29(34),30,32,35(40)-nonadecaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

798.3826 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.38988 306.5
[M+Na]+ 821.37182 323.4
[M-H]- 797.37532 302.3
[M+NH4]+ 816.41642 309.6
[M+K]+ 837.34576 301.6
[M+H-H2O]+ 781.37986 284.8
[M+HCOO]- 843.38080 309.7
[M+CH3COO]- 857.39645 311.4
[M+Na-2H]- 819.35727 284.9
[M]+ 798.38205 329.6
[M]- 798.38315 329.6
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