CID 88776687

Trap

Structural Information

Molecular Formula
C18H36N3O12P3
SMILES
C1CN(CCN(CCN1CP(=O)(CCC(=O)O)O)CP(=O)(CCC(=O)O)O)CP(=O)(CCC(=O)O)O
InChI
InChI=1S/C18H36N3O12P3/c22-16(23)1-10-34(28,29)13-19-4-6-20(14-35(30,31)11-2-17(24)25)8-9-21(7-5-19)15-36(32,33)12-3-18(26)27/h1-15H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)(H,32,33)
InChIKey
YAMHLBFZUOLXGL-UHFFFAOYSA-N
Compound name
3-[[4,7-bis[[2-carboxyethyl(hydroxy)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

461
References

100
Patents

579.1512 Da
Monoisotopic Mass

-12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.15848 159.9
[M+Na]+ 602.14042 268.2
[M+NH4]+ 597.18502 268.7
[M+K]+ 618.11436 267.8
[M-H]- 578.14392 268.0
[M+Na-2H]- 600.12587 283.0
[M]+ 579.15065 267.9
[M]- 579.15175 267.9
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