CID 465490

Chembl330619

Structural Information

Molecular Formula
C35H32N4O5
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=CO4)CC5=CC6=C(C=C5)N=CO6)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C35H32N4O5/c40-33-29(15-23-7-3-1-4-8-23)38(19-25-11-13-27-31(17-25)43-21-36-27)35(42)39(20-26-12-14-28-32(18-26)44-22-37-28)30(34(33)41)16-24-9-5-2-6-10-24/h1-14,17-18,21-22,29-30,33-34,40-41H,15-16,19-20H2/t29-,30-,33+,34+/m1/s1
InChIKey
NJYWHSGPVOPLEL-LQKJHIRSSA-N
Compound name
(4R,5S,6S,7R)-1,3-bis(1,3-benzoxazol-6-ylmethyl)-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

588.23724 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.24452 245.1
[M+Na]+ 611.22646 252.4
[M-H]- 587.22996 258.5
[M+NH4]+ 606.27106 243.8
[M+K]+ 627.20040 250.1
[M+H-H2O]+ 571.23450 232.8
[M+HCOO]- 633.23544 255.4
[M+CH3COO]- 647.25109 250.1
[M+Na-2H]- 609.21191 240.0
[M]+ 588.23669 246.2
[M]- 588.23779 246.2
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.