CID 153835395

(2~{s})-2-[[[(1~{r})-1-acetamido-4-oxidanyl-4-oxidanylidene-butyl]-oxidanyl-phosphoryl]methyl]pentanedioic acid

Structural Information

Molecular Formula
C12H20NO9P
SMILES
CC(=O)N[C@@H](CCC(=O)O)P(=O)(C[C@@H](CCC(=O)O)C(=O)O)O
InChI
InChI=1S/C12H20NO9P/c1-7(14)13-9(3-5-11(17)18)23(21,22)6-8(12(19)20)2-4-10(15)16/h8-9H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t8-,9-/m1/s1
InChIKey
ZYUHYZCJHIQCIO-RKDXNWHRSA-N
Compound name
(2S)-2-[[[(1R)-1-acetamido-3-carboxypropyl]-hydroxyphosphoryl]methyl]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.08755 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.09483 178.5
[M+Na]+ 376.07677 184.6
[M-H]- 352.08027 184.4
[M+NH4]+ 371.12137 183.5
[M+K]+ 392.05071 176.7
[M+H-H2O]+ 336.08481 170.5
[M+HCOO]- 398.08575 178.9
[M+CH3COO]- 412.10140 207.5
[M+Na-2H]- 374.06222 169.5
[M]+ 353.08700 172.8
[M]- 353.08810 172.8
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

No patent data available for this compound.