CID 102258832

Rxp-470

Structural Information

Molecular Formula
C35H35BrClN4O10P
SMILES
C1=CC(=CC(=C1)Cl)C2=CC=C(C=C2)C3=NOC(=C3)C[C@H](CP(=O)(C4=CC=C(C=C4)Br)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)O
InChI
InChI=1S/C35H35BrClN4O10P/c36-24-8-10-27(11-9-24)52(49,50)19-23(33(45)39-28(13-15-32(43)44)34(46)40-29(35(47)48)12-14-31(38)42)17-26-18-30(41-51-26)21-6-4-20(5-7-21)22-2-1-3-25(37)16-22/h1-11,16,18,23,28-29H,12-15,17,19H2,(H2,38,42)(H,39,45)(H,40,46)(H,43,44)(H,47,48)(H,49,50)/t23-,28+,29+/m1/s1
InChIKey
SCLRICMZGZSWFY-MGONOCMRSA-N
Compound name
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(4-bromophenyl)-hydroxyphosphoryl]methyl]-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

816.09625 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.10353 251.2
[M+Na]+ 839.08547 256.7
[M-H]- 815.08897 256.0
[M+NH4]+ 834.13007 255.4
[M+K]+ 855.05941 250.1
[M+H-H2O]+ 799.09351 232.8
[M+HCOO]- 861.09445 256.6
[M+CH3COO]- 875.11010 288.1
[M+Na-2H]- 837.07092 273.3
[M]+ 816.09570 280.6
[M]- 816.09680 280.6
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.