CID 446986

(4s)-5-[[(2s)-1-[[(2s)-1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-benzamido-5-oxopentanoic acid

Structural Information

Molecular Formula
C32H34F4N4O12P2
SMILES
C1=CC=C(C=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)C(=O)N[C@@H](CC3=CC=C(C=C3)C(F)(F)P(=O)(O)O)C(=O)N
InChI
InChI=1S/C32H34F4N4O12P2/c33-31(34,53(47,48)49)21-10-6-18(7-11-21)16-24(27(37)43)39-30(46)25(17-19-8-12-22(13-9-19)32(35,36)54(50,51)52)40-29(45)23(14-15-26(41)42)38-28(44)20-4-2-1-3-5-20/h1-13,23-25H,14-17H2,(H2,37,43)(H,38,44)(H,39,46)(H,40,45)(H,41,42)(H2,47,48,49)(H2,50,51,52)/t23-,24-,25-/m0/s1
InChIKey
UJIWNECQGQOIKP-SDHOMARFSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2S)-1-amino-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]-1-oxopropan-2-yl]amino]-4-benzamido-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

804.15845 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.16573 247.0
[M+Na]+ 827.14767 252.7
[M-H]- 803.15117 253.9
[M+NH4]+ 822.19227 251.2
[M+K]+ 843.12161 242.4
[M+H-H2O]+ 787.15571 225.5
[M+HCOO]- 849.15665 252.7
[M+CH3COO]- 863.17230 293.7
[M+Na-2H]- 825.13312 275.2
[M]+ 804.15790 272.1
[M]- 804.15900 272.1
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