CID 6102781

(2s)-2-{[hydroxy(4-iodobenzyl)phosphoryl]methyl}pentanedioic acid

Structural Information

Molecular Formula
C13H16IO6P
SMILES
C1=CC(=CC=C1CP(=O)(C[C@@H](CCC(=O)O)C(=O)O)O)I
InChI
InChI=1S/C13H16IO6P/c14-11-4-1-9(2-5-11)7-21(19,20)8-10(13(17)18)3-6-12(15)16/h1-2,4-5,10H,3,6-8H2,(H,15,16)(H,17,18)(H,19,20)/t10-/m1/s1
InChIKey
PPTCQJLGUKWAEP-SNVBAGLBSA-N
Compound name
(2S)-2-[[hydroxy-[(4-iodophenyl)methyl]phosphoryl]methyl]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

425.97293 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.98021 191.2
[M+Na]+ 448.96215 188.3
[M-H]- 424.96565 182.3
[M+NH4]+ 444.00675 198.6
[M+K]+ 464.93609 192.0
[M+H-H2O]+ 408.97019 179.1
[M+HCOO]- 470.97113 206.5
[M+CH3COO]- 484.98678 207.1
[M+Na-2H]- 446.94760 176.0
[M]+ 425.97238 189.7
[M]- 425.97348 189.7
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