CID 465489

Chembl441350

Structural Information

Molecular Formula
C35H34N6O5
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC4=C(C=C3)N=C(O4)N)CC5=CC6=C(C=C5)N=C(O6)N)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C35H34N6O5/c36-33-38-25-13-11-23(17-29(25)45-33)19-40-27(15-21-7-3-1-4-8-21)31(42)32(43)28(16-22-9-5-2-6-10-22)41(35(40)44)20-24-12-14-26-30(18-24)46-34(37)39-26/h1-14,17-18,27-28,31-32,42-43H,15-16,19-20H2,(H2,36,38)(H2,37,39)/t27-,28-,31+,32+/m1/s1
InChIKey
MCZPUJMGYKWSIX-CKROWEISSA-N
Compound name
(4R,5S,6S,7R)-1,3-bis[(2-amino-1,3-benzoxazol-6-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.2591 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.26638 254.1
[M+Na]+ 641.24832 261.2
[M-H]- 617.25182 267.8
[M+NH4]+ 636.29292 251.5
[M+K]+ 657.22226 260.1
[M+H-H2O]+ 601.25636 241.7
[M+HCOO]- 663.25730 265.3
[M+CH3COO]- 677.27295 258.4
[M+Na-2H]- 639.23377 248.7
[M]+ 618.25855 254.2
[M]- 618.25965 254.2
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.