CID 469256

Chembl292043

Structural Information

Molecular Formula
C29H30N4O3
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2)CC3=CC(=CC=C3)C4=CC=NN4)CC5=CC=CC=C5)O)O
InChI
InChI=1S/C29H30N4O3/c34-27-25(17-20-8-3-1-4-9-20)31-29(36)33(26(28(27)35)18-21-10-5-2-6-11-21)19-22-12-7-13-23(16-22)24-14-15-30-32-24/h1-16,25-28,34-35H,17-19H2,(H,30,32)(H,31,36)/t25-,26-,27+,28+/m1/s1
InChIKey
UKHGTNBNXUQEFN-VIJSPRBVSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

482.23178 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.23906 223.6
[M+Na]+ 505.22100 226.8
[M-H]- 481.22450 229.9
[M+NH4]+ 500.26560 223.6
[M+K]+ 521.19494 221.9
[M+H-H2O]+ 465.22904 209.9
[M+HCOO]- 527.22998 232.1
[M+CH3COO]- 541.24563 227.1
[M+Na-2H]- 503.20645 218.5
[M]+ 482.23123 214.4
[M]- 482.23233 214.4
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.