CID 5311042

Cgp 55845

Structural Information

Molecular Formula
C18H22Cl2NO3P
SMILES
C[C@@H](C1=CC(=C(C=C1)Cl)Cl)NC[C@@H](CP(=O)(CC2=CC=CC=C2)O)O
InChI
InChI=1S/C18H22Cl2NO3P/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14/h2-9,13,16,21-22H,10-12H2,1H3,(H,23,24)/t13-,16-/m0/s1
InChIKey
ZODSPDOOCZZEIM-BBRMVZONSA-N
Compound name
benzyl-[(2S)-3-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-hydroxypropyl]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

240
References

74
Patents

401.07144 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.07872 192.6
[M+Na]+ 424.06066 204.1
[M+NH4]+ 419.10526 198.6
[M+K]+ 440.03460 197.6
[M-H]- 400.06416 194.5
[M+Na-2H]- 422.04611 197.9
[M]+ 401.07089 195.2
[M]- 401.07199 195.2
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