CID 468433

173094-22-9

Structural Information

Molecular Formula
C50H50N4O8
SMILES
C1=CC=C(C=C1)C[C@@H]([C@H]([C@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3NC(=O)COCC4=CC=CC=C4)O)O)NC(=O)C5=CC=CC=C5NC(=O)COCC6=CC=CC=C6
InChI
InChI=1S/C50H50N4O8/c55-45(33-61-31-37-21-9-3-10-22-37)51-41-27-15-13-25-39(41)49(59)53-43(29-35-17-5-1-6-18-35)47(57)48(58)44(30-36-19-7-2-8-20-36)54-50(60)40-26-14-16-28-42(40)52-46(56)34-62-32-38-23-11-4-12-24-38/h1-28,43-44,47-48,57-58H,29-34H2,(H,51,55)(H,52,56)(H,53,59)(H,54,60)/t43-,44-,47-,48+/m0/s1
InChIKey
TXLQTXBSBZOEEL-ONFDFNSZSA-N
Compound name
N-[(2S,3S,4R,5S)-3,4-dihydroxy-1,6-diphenyl-5-[[2-[(2-phenylmethoxyacetyl)amino]benzoyl]amino]hexan-2-yl]-2-[(2-phenylmethoxyacetyl)amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

834.36285 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.37013 275.8
[M+Na]+ 857.35207 263.5
[M-H]- 833.35557 285.6
[M+NH4]+ 852.39667 261.5
[M+K]+ 873.32601 264.5
[M+H-H2O]+ 817.36011 259.8
[M+HCOO]- 879.36105 286.3
[M+CH3COO]- 893.37670 303.7
[M+Na-2H]- 855.33752 307.2
[M]+ 834.36230 272.6
[M]- 834.36340 272.6
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.