CID 177843271

Dtxsid601369881

Structural Information

Molecular Formula
C27H66N6O18P6
SMILES
C(N(C[P+](CO)(CO)CO)C1=NC(=NC(=N1)N(C[P+](CO)(CO)CO)C[P+](CO)(CO)CO)N(C[P+](CO)(CO)CO)C[P+](CO)(CO)CO)[P+](CO)(CO)CO
InChI
InChI=1S/C27H66N6O18P6/c34-7-52(8-35,9-36)1-31(2-53(10-37,11-38)12-39)25-28-26(32(3-54(13-40,14-41)15-42)4-55(16-43,17-44)18-45)30-27(29-25)33(5-56(19-46,20-47)21-48)6-57(22-49,23-50)24-51/h34-51H,1-24H2/q+6
InChIKey
AGNLDLXVWDKJMF-UHFFFAOYSA-N
Compound name
[[4,6-bis[bis[tris(hydroxymethyl)phosphaniumylmethyl]amino]-1,3,5-triazin-2-yl]-[tris(hydroxymethyl)phosphaniumylmethyl]amino]methyl-tris(hydroxymethyl)phosphanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

948.28595 Da
Monoisotopic Mass

-10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 949.29323 245.8
[M+Na]+ 971.27517 258.5
[M-H]- 947.27867 245.5
[M+NH4]+ 966.31977 252.4
[M+K]+ 987.24911 249.0
[M+H-H2O]+ 931.28321 240.5
[M+HCOO]- 993.28415 253.9
[M+CH3COO]- 1007.2998 249.6
[M+Na-2H]- 969.26062 274.4
[M]+ 948.28540 288.8
[M]- 948.28650 288.8
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.