CID 393885

Nsc696845

Structural Information

Molecular Formula
C14H34N4O6P2
SMILES
CCOP(=O)(CN1CCNCCN(CCNCC1)CP(=O)(O)OCC)O
InChI
InChI=1S/C14H34N4O6P2/c1-3-23-25(19,20)13-17-9-5-15-7-11-18(12-8-16-6-10-17)14-26(21,22)24-4-2/h15-16H,3-14H2,1-2H3,(H,19,20)(H,21,22)
InChIKey
BTVGMIVNMOTNSB-UHFFFAOYSA-N
Compound name
ethoxy-[[7-[[ethoxy(hydroxy)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.19537 Da
Monoisotopic Mass

-7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.20265 200.8
[M+Na]+ 439.18459 199.1
[M-H]- 415.18809 187.6
[M+NH4]+ 434.22919 200.3
[M+K]+ 455.15853 198.3
[M+H-H2O]+ 399.19263 190.6
[M+HCOO]- 461.19357 213.3
[M+CH3COO]- 475.20922 208.5
[M+Na-2H]- 437.17004 196.2
[M]+ 416.19482 192.4
[M]- 416.19592 192.4
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.