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]+ 949.293226 245.8
[M+Na]+ 971.275168 258.5
[M-H]- 947.278674 245.5
[M+NH4]+ 966.319773 252.4
[M+K]+ 987.249108 249.0
[M+H-H2O]+ 931.283210 240.5
[M+HCOO]- 993.284151 253.9
[M+CH3COO]- 1007.299801 249.6
[M+Na-2H]- 969.260616 274.4
[M]+ 948.28540142 288.8
[M]- 948.28649858 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.