CID 5327236

Xu348

Structural Information

Molecular Formula
C31H34N6O3
SMILES
C1=CC=C(C=C1)C[C@H]2N(C(=O)N([C@@H]([C@@H]([C@H]2O)O)CC3=CC=CC=C3)C/C=C/C4=CNN=C4)C/C=C/C5=CNN=C5
InChI
InChI=1S/C31H34N6O3/c38-29-27(17-23-9-3-1-4-10-23)36(15-7-13-25-19-32-33-20-25)31(40)37(16-8-14-26-21-34-35-22-26)28(30(29)39)18-24-11-5-2-6-12-24/h1-14,19-22,27-30,38-39H,15-18H2,(H,32,33)(H,34,35)/b13-7+,14-8+/t27-,28-,29+,30+/m1/s1
InChIKey
UZLMEAPBHYEHAC-UNTBESQGSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(E)-3-(1H-pyrazol-4-yl)prop-2-enyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

538.2692 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.27648 235.3
[M+Na]+ 561.25842 239.1
[M-H]- 537.26192 240.4
[M+NH4]+ 556.30302 232.8
[M+K]+ 577.23236 232.2
[M+H-H2O]+ 521.26646 219.8
[M+HCOO]- 583.26740 243.3
[M+CH3COO]- 597.28305 237.7
[M+Na-2H]- 559.24387 227.3
[M]+ 538.26865 228.5
[M]- 538.26975 228.5
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.