CID 463351

(4r,5s,6s,7r)-4,7-dibenzyl-1,3-bis(2,2-dimethylbutyl)-5,6-dihydroxy-1,3-diazepan-2-one

Structural Information

Molecular Formula
C31H46N2O3
SMILES
CCC(C)(C)CN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CC(C)(C)CC)CC2=CC=CC=C2)O)O)CC3=CC=CC=C3
InChI
InChI=1S/C31H46N2O3/c1-7-30(3,4)21-32-25(19-23-15-11-9-12-16-23)27(34)28(35)26(20-24-17-13-10-14-18-24)33(29(32)36)22-31(5,6)8-2/h9-18,25-28,34-35H,7-8,19-22H2,1-6H3/t25-,26-,27+,28+/m1/s1
InChIKey
LSYLSCCAWNGZCD-VIJSPRBVSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(2,2-dimethylbutyl)-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

494.35083 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.35811 226.8
[M+Na]+ 517.34005 228.1
[M-H]- 493.34355 231.0
[M+NH4]+ 512.38465 229.9
[M+K]+ 533.31399 227.5
[M+H-H2O]+ 477.34809 216.7
[M+HCOO]- 539.34903 234.1
[M+CH3COO]- 553.36468 241.5
[M+Na-2H]- 515.32550 222.7
[M]+ 494.35028 224.0
[M]- 494.35138 224.0
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.