CID 504691

Chembl24069

Structural Information

Molecular Formula
C21H16BrCl2NO3S
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)O)N(CC2=CC=C(S2)Br)C(=O)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C21H16BrCl2NO3S/c22-19-9-7-15(29-19)12-25(20(26)16-8-6-14(23)11-17(16)24)18(21(27)28)10-13-4-2-1-3-5-13/h1-9,11,18H,10,12H2,(H,27,28)/t18-/m0/s1
InChIKey
IUZFULCSXKIQNJ-SFHVURJKSA-N
Compound name
(2S)-2-[(5-bromothiophen-2-yl)methyl-(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

510.94113 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.94841 200.1
[M+Na]+ 533.93035 210.3
[M-H]- 509.93385 212.0
[M+NH4]+ 528.97495 213.9
[M+K]+ 549.90429 196.2
[M+H-H2O]+ 493.93839 200.1
[M+HCOO]- 555.93933 206.3
[M+CH3COO]- 569.95498 231.9
[M+Na-2H]- 531.91580 197.7
[M]+ 510.94058 224.9
[M]- 510.94168 224.9
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