CID 462348

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

Structural Information

Molecular Formula
C31H42N2O7
SMILES
COC1=CC(=CC(=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3CC3)CC4CC4)CC5=CC(=CC(=C5)OC)OC)O)O)OC
InChI
InChI=1S/C31H42N2O7/c1-37-23-9-21(10-24(15-23)38-2)13-27-29(34)30(35)28(14-22-11-25(39-3)16-26(12-22)40-4)33(18-20-7-8-20)31(36)32(27)17-19-5-6-19/h9-12,15-16,19-20,27-30,34-35H,5-8,13-14,17-18H2,1-4H3/t27-,28-,29+,30+/m1/s1
InChIKey
CUTWMGRMTNRFHO-XAZDILKDSA-N
Compound name
(4R,5S,6S,7R)-1,3-bis(cyclopropylmethyl)-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

554.2992 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.30648 225.5
[M+Na]+ 577.28842 228.0
[M-H]- 553.29192 234.3
[M+NH4]+ 572.33302 218.2
[M+K]+ 593.26236 228.4
[M+H-H2O]+ 537.29646 217.1
[M+HCOO]- 599.29740 235.2
[M+CH3COO]- 613.31305 251.6
[M+Na-2H]- 575.27387 217.5
[M]+ 554.29865 230.8
[M]- 554.29975 230.8
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.