CID 462320

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

Structural Information

Molecular Formula
C33H46N2O3
SMILES
C1CCC(CC1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=CC=C3)CC4=CC=CC=C4)CC5CCCCC5)O)O
InChI
InChI=1S/C33H46N2O3/c36-31-29(21-25-13-5-1-6-14-25)34(23-27-17-9-3-10-18-27)33(38)35(24-28-19-11-4-12-20-28)30(32(31)37)22-26-15-7-2-8-16-26/h3-4,9-12,17-20,25-26,29-32,36-37H,1-2,5-8,13-16,21-24H2/t29-,30-,31+,32+/m1/s1
InChIKey
GFJUQXPENVFSPL-ZRTHHSRSSA-N
Compound name
(4R,5S,6S,7R)-1,3-dibenzyl-4,7-bis(cyclohexylmethyl)-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

518.3508 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.35808 235.8
[M+Na]+ 541.34002 232.3
[M-H]- 517.34352 242.9
[M+NH4]+ 536.38462 235.7
[M+K]+ 557.31396 229.3
[M+H-H2O]+ 501.34806 222.1
[M+HCOO]- 563.34900 239.3
[M+CH3COO]- 577.36465 236.8
[M+Na-2H]- 539.32547 226.5
[M]+ 518.35025 221.0
[M]- 518.35135 221.0
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.