CID 128019

Sdz 220-581

Structural Information

Molecular Formula
C16H17ClNO5P
SMILES
C1=CC=C(C(=C1)C2=CC(=CC(=C2)CP(=O)(O)O)C[C@@H](C(=O)O)N)Cl
InChI
InChI=1S/C16H17ClNO5P/c17-14-4-2-1-3-13(14)12-6-10(8-15(18)16(19)20)5-11(7-12)9-24(21,22)23/h1-7,15H,8-9,18H2,(H,19,20)(H2,21,22,23)/t15-/m0/s1
InChIKey
VBRJFXSFCYEZMQ-HNNXBMFYSA-N
Compound name
(2S)-2-amino-3-[3-(2-chlorophenyl)-5-(phosphonomethyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

240
Patents

369.05328 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.06056 181.4
[M+Na]+ 392.04250 187.5
[M-H]- 368.04600 183.0
[M+NH4]+ 387.08710 192.3
[M+K]+ 408.01644 182.5
[M+H-H2O]+ 352.05054 173.2
[M+HCOO]- 414.05148 199.3
[M+CH3COO]- 428.06713 210.8
[M+Na-2H]- 390.02795 179.1
[M]+ 369.05273 182.5
[M]- 369.05383 182.5
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