CID 62246

68140-45-4

Structural Information

Molecular Formula
C6H18NO12P3
SMILES
C(COP(=O)(O)O)N(CCOP(=O)(O)O)CCOP(=O)(O)O
InChI
InChI=1S/C6H18NO12P3/c8-20(9,10)17-4-1-7(2-5-18-21(11,12)13)3-6-19-22(14,15)16/h1-6H2,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)
InChIKey
UITHHINVTNPXDF-UHFFFAOYSA-N
Compound name
2-[bis(2-phosphonooxyethyl)amino]ethyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

49
Patents

389.00418 Da
Monoisotopic Mass

-7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.01146 188.1
[M+Na]+ 411.99340 186.9
[M-H]- 387.99690 191.8
[M+NH4]+ 407.03800 188.2
[M+K]+ 427.96734 175.7
[M+H-H2O]+ 372.00144 160.2
[M+HCOO]- 434.00238 200.7
[M+CH3COO]- 448.01803 208.3
[M+Na-2H]- 409.97885 170.5
[M]+ 389.00363 182.3
[M]- 389.00473 182.3
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

patents stripe