CID 3085488

71519-98-7

Structural Information

Molecular Formula
C9H24N6O18P6
SMILES
C(N(CP(=O)(O)O)C1=NC(=NC(=N1)N(CP(=O)(O)O)CP(=O)(O)O)N(CP(=O)(O)O)CP(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C9H24N6O18P6/c16-34(17,18)1-13(2-35(19,20)21)7-10-8(14(3-36(22,23)24)4-37(25,26)27)12-9(11-7)15(5-38(28,29)30)6-39(31,32)33/h1-6H2,(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)
InChIKey
MTMGIDLVCHTYBM-UHFFFAOYSA-N
Compound name
[[4,6-bis[bis(phosphonomethyl)amino]-1,3,5-triazin-2-yl]-(phosphonomethyl)amino]methylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

689.9573 Da
Monoisotopic Mass

-9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.96458 213.0
[M+Na]+ 712.94652 218.9
[M+NH4]+ 707.99112 215.6
[M+K]+ 728.92046 215.5
[M-H]- 688.95002 209.5
[M+Na-2H]- 710.93197 212.0
[M]+ 689.95675 213.5
[M]- 689.95785 213.5
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.