CID 124761

91987-74-5

Structural Information

Molecular Formula
C12H32N4O12P4
SMILES
C1CN(CCN(CCN(CCN1CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
InChI
InChI=1S/C12H32N4O12P4/c17-29(18,19)9-13-1-2-14(10-30(20,21)22)5-6-16(12-32(26,27)28)8-7-15(4-3-13)11-31(23,24)25/h1-12H2,(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)
InChIKey
RCXMQNIDOFXYDO-UHFFFAOYSA-N
Compound name
[4,7,10-tris(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

28
References

2050
Patents

548.09674 Da
Monoisotopic Mass

-15.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.10402 206.0
[M+Na]+ 571.08596 209.5
[M+NH4]+ 566.13056 205.9
[M+K]+ 587.05990 207.7
[M-H]- 547.08946 198.9
[M+Na-2H]- 569.07141 203.9
[M]+ 548.09619 203.6
[M]- 548.09729 203.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe