CID 393900

Nsc696861

Structural Information

Molecular Formula
C13H34N5O9P3
SMILES
C1CN(CCNCCN(CCN(CCN1)CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
InChI
InChI=1S/C13H34N5O9P3/c19-28(20,21)11-16-5-1-14-3-7-17(12-29(22,23)24)9-10-18(13-30(25,26)27)8-4-15-2-6-16/h14-15H,1-13H2,(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)
InChIKey
SLKOTJPUOZGKFS-UHFFFAOYSA-N
Compound name
[4,10-bis(phosphonomethyl)-1,4,7,10,13-pentazacyclopentadec-1-yl]methylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.15695 Da
Monoisotopic Mass

-12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.16423 214.6
[M+Na]+ 520.14617 209.5
[M-H]- 496.14967 196.1
[M+NH4]+ 515.19077 206.8
[M+K]+ 536.12011 209.8
[M+H-H2O]+ 480.15421 203.5
[M+HCOO]- 542.15515 222.3
[M+CH3COO]- 556.17080 214.0
[M+Na-2H]- 518.13162 210.0
[M]+ 497.15640 198.7
[M]- 497.15750 198.7
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

No patent data available for this compound.