CID 24853505

Kyt-0353

Structural Information

Molecular Formula
C23H19Cl2N3O4
SMILES
C1=CC=C(C=C1)C2=NC3=CC(=CC(=C3O2)COC4=C(C=C(C=C4Cl)C[C@@H](C(=O)O)N)Cl)N
InChI
InChI=1S/C23H19Cl2N3O4/c24-16-6-12(8-18(27)23(29)30)7-17(25)21(16)31-11-14-9-15(26)10-19-20(14)32-22(28-19)13-4-2-1-3-5-13/h1-7,9-10,18H,8,11,26-27H2,(H,29,30)/t18-/m0/s1
InChIKey
XNRZJPQTMQZBCE-SFHVURJKSA-N
Compound name
(2S)-2-amino-3-[4-[(5-amino-2-phenyl-1,3-benzoxazol-7-yl)methoxy]-3,5-dichlorophenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

35
References

130
Patents

471.07526 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.08254 210.4
[M+Na]+ 494.06448 219.8
[M-H]- 470.06798 218.8
[M+NH4]+ 489.10908 218.4
[M+K]+ 510.03842 213.7
[M+H-H2O]+ 454.07252 202.1
[M+HCOO]- 516.07346 221.1
[M+CH3COO]- 530.08911 219.0
[M+Na-2H]- 492.04993 209.1
[M]+ 471.07471 217.4
[M]- 471.07581 217.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.