CID 504874

Zbuwsqagkzbkci-sjarjilfsa-n

Structural Information

Molecular Formula
C52H45F2N3O7
SMILES
COC1=C(C=C(C=C1)NC(=O)[C@H](CCC(=O)NC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)NC(=O)C5=CC(=C(C=C5)OCC6=CC=C(C=C6)F)OCC7=CC=C(C=C7)F)O
InChI
InChI=1S/C52H45F2N3O7/c1-62-46-29-26-43(32-45(46)58)55-51(61)44(27-30-49(59)57-52(38-11-5-2-6-12-38,39-13-7-3-8-14-39)40-15-9-4-10-16-40)56-50(60)37-21-28-47(63-33-35-17-22-41(53)23-18-35)48(31-37)64-34-36-19-24-42(54)25-20-36/h2-26,28-29,31-32,44,58H,27,30,33-34H2,1H3,(H,55,61)(H,56,60)(H,57,59)/t44-/m0/s1
InChIKey
ZBUWSQAGKZBKCI-SJARJILFSA-N
Compound name
(2S)-2-[[3,4-bis[(4-fluorophenyl)methoxy]benzoyl]amino]-N-(3-hydroxy-4-methoxyphenyl)-N'-tritylpentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

861.3226 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 862.32988 290.7
[M+Na]+ 884.31182 284.6
[M-H]- 860.31532 303.0
[M+NH4]+ 879.35642 276.7
[M+K]+ 900.28576 282.2
[M+H-H2O]+ 844.31986 270.6
[M+HCOO]- 906.32080 300.6
[M+CH3COO]- 920.33645 306.9
[M+Na-2H]- 882.29727 287.2
[M]+ 861.32205 288.0
[M]- 861.32315 288.0
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.