CID 489419

Chembl289572

Structural Information

Molecular Formula
C29H42N2O3
SMILES
CC(C)CNC(=O)[C@H](CC1=CC=CC=C1)CC(C[C@@H](CC2=CC=CC=C2)C(=O)NCC(C)C)O
InChI
InChI=1S/C29H42N2O3/c1-21(2)19-30-28(33)25(15-23-11-7-5-8-12-23)17-27(32)18-26(29(34)31-20-22(3)4)16-24-13-9-6-10-14-24/h5-14,21-22,25-27,32H,15-20H2,1-4H3,(H,30,33)(H,31,34)/t25-,26-/m1/s1
InChIKey
FCURVSKSHXIQJK-CLJLJLNGSA-N
Compound name
(2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis(2-methylpropyl)heptanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.31955 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.32683 223.6
[M+Na]+ 489.30877 219.7
[M-H]- 465.31227 225.9
[M+NH4]+ 484.35337 229.0
[M+K]+ 505.28271 216.7
[M+H-H2O]+ 449.31681 213.6
[M+HCOO]- 511.31775 237.3
[M+CH3COO]- 525.33340 243.2
[M+Na-2H]- 487.29422 215.8
[M]+ 466.31900 222.9
[M]- 466.32010 222.9
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.