CID 387853

Nsc682066

Structural Information

Molecular Formula
C48H38N4O4P
SMILES
C1=CC=C(C=C1)C2=C3C=CC(=N3)C(=C4C=CC5=C(C6=NC(=C(C7=CC=C2N7[P+](N45)(OCCO)OCCO)C8=CC=CC=C8)C=C6)C9=CC=CC=C9)C1=CC=CC=C1
InChI
InChI=1S/C48H38N4O4P/c53-29-31-55-57(56-32-30-54)51-41-25-26-42(51)47(35-17-9-3-10-18-35)39-23-24-40(50-39)48(36-19-11-4-12-20-36)44-28-27-43(52(44)57)46(34-15-7-2-8-16-34)38-22-21-37(49-38)45(41)33-13-5-1-6-14-33/h1-28,53-54H,29-32H2/q+1
InChIKey
LIGNNKKDLZRIPV-UHFFFAOYSA-N
Compound name
2-[[22-(2-hydroxyethoxy)-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]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

765.26306 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 766.27034 232.9
[M+Na]+ 788.25228 233.9
[M-H]- 764.25578 239.3
[M+NH4]+ 783.29688 231.2
[M+K]+ 804.22622 228.1
[M+H-H2O]+ 748.26032 225.7
[M+HCOO]- 810.26126 245.6
[M+CH3COO]- 824.27691 234.5
[M+Na-2H]- 786.23773 228.2
[M]+ 765.26251 237.0
[M]- 765.26361 237.0
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.