CID 5276540

[[[(1r)-1-(1-naphthyl)ethyl]amino]-phosphono-methyl]phosphonic acid

Structural Information

Molecular Formula
C13H17NO6P2
SMILES
C[C@@H](C1=CC=CC2=CC=CC=C21)NC(P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C13H17NO6P2/c1-9(14-13(21(15,16)17)22(18,19)20)11-8-4-6-10-5-2-3-7-12(10)11/h2-9,13-14H,1H3,(H2,15,16,17)(H2,18,19,20)/t9-/m0/s1
InChIKey
MGNVIMQLZSTUGX-VIFPVBQESA-N
Compound name
[[[(1S)-1-naphthalen-1-ylethyl]amino]-phosphonomethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

345.0531 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.06038 179.2
[M+Na]+ 368.04232 182.5
[M-H]- 344.04582 175.6
[M+NH4]+ 363.08692 190.5
[M+K]+ 384.01626 180.8
[M+H-H2O]+ 328.05036 168.9
[M+HCOO]- 390.05130 203.1
[M+CH3COO]- 404.06695 205.7
[M+Na-2H]- 366.02777 179.9
[M]+ 345.05255 178.1
[M]- 345.05365 178.1
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.