CID 465493

Chembl318851

Structural Information

Molecular Formula
C35H32N4O3S2
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC4=C(C=C3)SC=N4)CC5=CC6=C(C=C5)SC=N6)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C35H32N4O3S2/c40-33-29(17-23-7-3-1-4-8-23)38(19-25-11-13-31-27(15-25)36-21-43-31)35(42)39(20-26-12-14-32-28(16-26)37-22-44-32)30(34(33)41)18-24-9-5-2-6-10-24/h1-16,21-22,29-30,33-34,40-41H,17-20H2/t29-,30-,33+,34+/m1/s1
InChIKey
OGEBUZKASHQBLL-LQKJHIRSSA-N
Compound name
(4R,5S,6S,7R)-1,3-bis(1,3-benzothiazol-5-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

620.1916 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.19888 251.9
[M+Na]+ 643.18082 260.0
[M-H]- 619.18432 263.3
[M+NH4]+ 638.22542 253.8
[M+K]+ 659.15476 254.7
[M+H-H2O]+ 603.18886 243.3
[M+HCOO]- 665.18980 256.5
[M+CH3COO]- 679.20545 256.1
[M+Na-2H]- 641.16627 245.7
[M]+ 620.19105 253.5
[M]- 620.19215 253.5
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.