CID 4641411

632-995-8

Structural Information

Molecular Formula
C48H26N8O2Si
SMILES
C1=CC=C2C=C3C(=CC2=C1)C4=NC5=C6C=C7C=CC=CC7=CC6=C8N5[Si](N9C(=NC3=N4)C1=CC2=CC=CC=C2C=C1C9=NC1=NC(=N8)C2=CC3=CC=CC=C3C=C21)(O)O
InChI
InChI=1S/C48H26N8O2Si/c57-59(58)55-45-37-21-29-13-5-6-14-30(29)22-38(37)47(55)53-43-35-19-27-11-3-4-12-28(27)20-36(35)44(50-43)54-48-40-24-32-16-8-7-15-31(32)23-39(40)46(56(48)59)52-42-34-18-26-10-2-1-9-25(26)17-33(34)41(49-42)51-45/h1-24,57-58H
InChIKey
TWXYEPNVTJIKJY-UHFFFAOYSA-N
Compound name
54,54-dihydroxy-13,26,39,52,53,55,56,57-octaza-54-silatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25(57),26,28,30,32,34,36,38,40(56),41,43,45,47,49,51-heptacosaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

774.1948 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.20208 175.2
[M+Na]+ 797.18402 179.3
[M-H]- 773.18752 177.3
[M+NH4]+ 792.22862 175.2
[M+K]+ 813.15796 176.1
[M+H-H2O]+ 757.19206 163.3
[M+HCOO]- 819.19300 175.6
[M+CH3COO]- 833.20865 177.3
[M+Na-2H]- 795.16947 255.8
[M]+ 774.19425 180.4
[M]- 774.19535 180.4
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.