CID 3009312

167826-40-6

Structural Information

Molecular Formula
C43H50F2N4O5
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CCCCCNC(=O)C3=CC=C(C=C3)F)CCCCCNC(=O)C4=CC=C(C=C4)F)CC5=CC=CC=C5)O)O
InChI
InChI=1S/C43H50F2N4O5/c44-35-21-17-33(18-22-35)41(52)46-25-9-3-11-27-48-37(29-31-13-5-1-6-14-31)39(50)40(51)38(30-32-15-7-2-8-16-32)49(43(48)54)28-12-4-10-26-47-42(53)34-19-23-36(45)24-20-34/h1-2,5-8,13-24,37-40,50-51H,3-4,9-12,25-30H2,(H,46,52)(H,47,53)/t37-,38-,39+,40+/m1/s1
InChIKey
VMAACENPBLBGNM-WESAGZJESA-N
Compound name
N-[5-[(4R,5S,6S,7R)-4,7-dibenzyl-3-[5-[(4-fluorobenzoyl)amino]pentyl]-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]pentyl]-4-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

740.37494 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.38222 282.8
[M+Na]+ 763.36416 280.1
[M-H]- 739.36766 288.9
[M+NH4]+ 758.40876 274.0
[M+K]+ 779.33810 278.8
[M+H-H2O]+ 723.37220 266.0
[M+HCOO]- 785.37314 289.7
[M+CH3COO]- 799.38879 285.2
[M+Na-2H]- 761.34961 273.0
[M]+ 740.37439 277.1
[M]- 740.37549 277.1
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

No patent data available for this compound.