CID 485354

(4r,5s,6s,7r)-1,3-dibenzyl-4,7-bis[(3,5-dimethoxyphenyl)methyl]-5,6-dihydroxy-1,3-diazepan-2-one

Structural Information

Molecular Formula
C37H42N2O7
SMILES
COC1=CC(=CC(=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CC(=CC(=C5)OC)OC)O)O)OC
InChI
InChI=1S/C37H42N2O7/c1-43-29-15-27(16-30(21-29)44-2)19-33-35(40)36(41)34(20-28-17-31(45-3)22-32(18-28)46-4)39(24-26-13-9-6-10-14-26)37(42)38(33)23-25-11-7-5-8-12-25/h5-18,21-22,33-36,40-41H,19-20,23-24H2,1-4H3/t33-,34-,35+,36+/m1/s1
InChIKey
LLIXCTOZLODPSK-NWJWHWDBSA-N
Compound name
(4R,5S,6S,7R)-1,3-dibenzyl-4,7-bis[(3,5-dimethoxyphenyl)methyl]-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

626.2992 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.30648 260.7
[M+Na]+ 649.28842 262.8
[M-H]- 625.29192 271.0
[M+NH4]+ 644.33302 257.3
[M+K]+ 665.26236 264.2
[M+H-H2O]+ 609.29646 246.2
[M+HCOO]- 671.29740 271.0
[M+CH3COO]- 685.31305 262.4
[M+Na-2H]- 647.27387 253.0
[M]+ 626.29865 261.5
[M]- 626.29975 261.5
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.