CID 446756

P-nitrophenyl phosphonobutanoyl d-alanine

Structural Information

Molecular Formula
C13H17N2O8P
SMILES
C[C@H](C(=O)O)NC(=O)CCCP(=O)(O)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C13H17N2O8P/c1-9(13(17)18)14-12(16)3-2-8-24(21,22)23-11-6-4-10(5-7-11)15(19)20/h4-7,9H,2-3,8H2,1H3,(H,14,16)(H,17,18)(H,21,22)/t9-/m1/s1
InChIKey
KBXXIYHMPQZHCH-SECBINFHSA-N
Compound name
(2R)-2-[4-[hydroxy-(4-nitrophenoxy)phosphoryl]butanoylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.07227 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.07955 173.9
[M+Na]+ 383.06149 176.1
[M-H]- 359.06499 183.1
[M+NH4]+ 378.10609 184.2
[M+K]+ 399.03543 172.0
[M+H-H2O]+ 343.06953 169.4
[M+HCOO]- 405.07047 192.0
[M+CH3COO]- 419.08612 203.9
[M+Na-2H]- 381.04694 176.7
[M]+ 360.07172 170.6
[M]- 360.07282 170.6
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.