CID 463331

Chembl284491

Structural Information

Molecular Formula
C29H42N2O3
SMILES
CC(C)CCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CCC(C)C)CC2=CC=CC=C2)O)O)CC3=CC=CC=C3
InChI
InChI=1S/C29H42N2O3/c1-21(2)15-17-30-25(19-23-11-7-5-8-12-23)27(32)28(33)26(20-24-13-9-6-10-14-24)31(29(30)34)18-16-22(3)4/h5-14,21-22,25-28,32-33H,15-20H2,1-4H3/t25-,26-,27+,28+/m1/s1
InChIKey
VNWDQLNHUXTPLV-VIJSPRBVSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(3-methylbutyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

466.31955 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.32683 217.7
[M+Na]+ 489.30877 218.8
[M-H]- 465.31227 221.9
[M+NH4]+ 484.35337 221.6
[M+K]+ 505.28271 218.3
[M+H-H2O]+ 449.31681 207.2
[M+HCOO]- 511.31775 227.0
[M+CH3COO]- 525.33340 236.6
[M+Na-2H]- 487.29422 210.4
[M]+ 466.31900 214.2
[M]- 466.32010 214.2
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.