CID 465495

Chembl95271

Structural Information

Molecular Formula
C35H34N6O3S2
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(S4)N)CC5=CC6=C(C=C5)N=C(S6)N)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C35H34N6O3S2/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
WIBMLFVIVCTEOJ-CKROWEISSA-N
Compound name
(4R,5S,6S,7R)-1,3-bis[(2-amino-1,3-benzothiazol-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

650.2134 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.22068 255.0
[M+Na]+ 673.20262 262.4
[M-H]- 649.20612 266.1
[M+NH4]+ 668.24722 255.2
[M+K]+ 689.17656 257.9
[M+H-H2O]+ 633.21066 246.3
[M+HCOO]- 695.21160 260.1
[M+CH3COO]- 709.22725 258.4
[M+Na-2H]- 671.18807 249.7
[M]+ 650.21285 255.3
[M]- 650.21395 255.3
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.