CID 387855

Nsc682067

Structural Information

Molecular Formula
C52H46N4O6P
SMILES
C1=CC=C(C=C1)C2=C3C=CC(=N3)C(=C4C=CC5=C(C6=NC(=C(C7=CC=C2N7[P+](N45)(OCCOCCO)OCCOCCO)C8=CC=CC=C8)C=C6)C9=CC=CC=C9)C1=CC=CC=C1
InChI
InChI=1S/C52H46N4O6P/c57-29-31-59-33-35-61-63(62-36-34-60-32-30-58)55-45-25-26-46(55)51(39-17-9-3-10-18-39)43-23-24-44(54-43)52(40-19-11-4-12-20-40)48-28-27-47(56(48)63)50(38-15-7-2-8-16-38)42-22-21-41(53-42)49(45)37-13-5-1-6-14-37/h1-28,57-58H,29-36H2/q+1
InChIKey
VILISBBYXGJRRW-UHFFFAOYSA-N
Compound name
2-[2-[[22-[2-(2-hydroxyethoxy)ethoxy]-2,7,12,17-tetraphenyl-21,23,24,25-tetraza-22-phosphoniahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaen-22-yl]oxy]ethoxy]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

853.3155 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.32278 245.8
[M+Na]+ 876.30472 243.5
[M-H]- 852.30822 251.4
[M+NH4]+ 871.34932 240.4
[M+K]+ 892.27866 239.7
[M+H-H2O]+ 836.31276 238.1
[M+HCOO]- 898.31370 257.0
[M+CH3COO]- 912.32935 245.5
[M+Na-2H]- 874.29017 241.0
[M]+ 853.31495 252.2
[M]- 853.31605 252.2
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.