CID 447523

Ru82209

Structural Information

Molecular Formula
C31H34F2N3O6P
SMILES
CC(=O)N[C@@H](CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)C(=O)N[C@H]2CCCCN(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4
InChI
InChI=1S/C31H34F2N3O6P/c1-21(37)34-28(19-22-12-16-26(17-13-22)31(32,33)43(40,41)42)29(38)35-27-9-5-6-18-36(30(27)39)20-23-10-14-25(15-11-23)24-7-3-2-4-8-24/h2-4,7-8,10-17,27-28H,5-6,9,18-20H2,1H3,(H,34,37)(H,35,38)(H2,40,41,42)/t27-,28-/m0/s1
InChIKey
LVZDQVATAQEMCX-NSOVKSMOSA-N
Compound name
[[4-[(2S)-2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]phenyl]-difluoromethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

613.21533 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.22261 238.9
[M+Na]+ 636.20455 236.3
[M-H]- 612.20805 243.4
[M+NH4]+ 631.24915 236.5
[M+K]+ 652.17849 239.8
[M+H-H2O]+ 596.21259 224.7
[M+HCOO]- 658.21353 251.4
[M+CH3COO]- 672.22918 259.7
[M+Na-2H]- 634.19000 233.9
[M]+ 613.21478 229.9
[M]- 613.21588 229.9
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