CID 470120

Chembl333286

Structural Information

Molecular Formula
C38H40F2N4O8
SMILES
CNC(=O)C(C1=CC(=CC=C1)F)NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)NC(C2=CC(=CC=C2)F)C(=O)NC)OCC3=CC=CC=C3)O)O)OCC4=CC=CC=C4
InChI
InChI=1S/C38H40F2N4O8/c1-41-35(47)29(25-15-9-17-27(39)19-25)43-37(49)33(51-21-23-11-5-3-6-12-23)31(45)32(46)34(52-22-24-13-7-4-8-14-24)38(50)44-30(36(48)42-2)26-16-10-18-28(40)20-26/h3-20,29-34,45-46H,21-22H2,1-2H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)/t29?,30?,31-,32-,33-,34-/m1/s1
InChIKey
ZLURWBVMXHZATQ-YRSICMOKSA-N
Compound name
(2R,3R,4R,5R)-N,N'-bis[1-(3-fluorophenyl)-2-(methylamino)-2-oxoethyl]-3,4-dihydroxy-2,5-bis(phenylmethoxy)hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

718.28143 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.28871 260.3
[M+Na]+ 741.27065 252.0
[M-H]- 717.27415 264.3
[M+NH4]+ 736.31525 252.1
[M+K]+ 757.24459 253.9
[M+H-H2O]+ 701.27869 246.0
[M+HCOO]- 763.27963 269.9
[M+CH3COO]- 777.29528 287.8
[M+Na-2H]- 739.25610 295.6
[M]+ 718.28088 256.8
[M]- 718.28198 256.8
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.