CID 386066

Nsc677633

Structural Information

Molecular Formula
C36H38N6O6P2
SMILES
CCOP(=O)(C(C1=CC(=CC=C1)C(NC2=CC=C(C=C2)N=NC3=CC=CC=C3)P(=O)(O)OCC)NC4=CC=C(C=C4)N=NC5=CC=CC=C5)O
InChI
InChI=1S/C36H38N6O6P2/c1-3-47-49(43,44)35(37-29-18-22-33(23-19-29)41-39-31-14-7-5-8-15-31)27-12-11-13-28(26-27)36(50(45,46)48-4-2)38-30-20-24-34(25-21-30)42-40-32-16-9-6-10-17-32/h5-26,35-38H,3-4H2,1-2H3,(H,43,44)(H,45,46)
InChIKey
JFMIEKLEKYPQNC-UHFFFAOYSA-N
Compound name
ethoxy-[[3-[[ethoxy(hydroxy)phosphoryl]-(4-phenyldiazenylanilino)methyl]phenyl]-(4-phenyldiazenylanilino)methyl]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

712.2328 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.24008 250.0
[M+Na]+ 735.22202 244.7
[M-H]- 711.22552 262.4
[M+NH4]+ 730.26662 245.1
[M+K]+ 751.19596 245.8
[M+H-H2O]+ 695.23006 229.6
[M+HCOO]- 757.23100 282.9
[M+CH3COO]- 771.24665 295.9
[M+Na-2H]- 733.20747 252.5
[M]+ 712.23225 250.6
[M]- 712.23335 250.6
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

No patent data available for this compound.