CID 109656

Triethanolamine, diphosphate ester

Structural Information

Molecular Formula
C6H17NO9P2
SMILES
C(CO)N(CCOP(=O)(O)O)CCOP(=O)(O)O
InChI
InChI=1S/C6H17NO9P2/c8-4-1-7(2-5-15-17(9,10)11)3-6-16-18(12,13)14/h8H,1-6H2,(H2,9,10,11)(H2,12,13,14)
InChIKey
UNPMPNUEYBTJPL-UHFFFAOYSA-N
Compound name
2-[2-hydroxyethyl(2-phosphonooxyethyl)amino]ethyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

309.03784 Da
Monoisotopic Mass

-6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.04512 170.9
[M+Na]+ 332.02706 173.0
[M-H]- 308.03056 171.3
[M+NH4]+ 327.07166 169.3
[M+K]+ 348.00100 170.2
[M+H-H2O]+ 292.03510 156.0
[M+HCOO]- 354.03604 184.2
[M+CH3COO]- 368.05169 196.0
[M+Na-2H]- 330.01251 167.7
[M]+ 309.03729 164.7
[M]- 309.03839 164.7
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