CID 465496

Chembl98785

Structural Information

Molecular Formula
C35H32N4O5S2
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC4=C(C=C3)NC(=O)S4)CC5=CC6=C(C=C5)NC(=O)S6)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C35H32N4O5S2/c40-31-27(15-21-7-3-1-4-8-21)38(19-23-11-13-25-29(17-23)45-33(42)36-25)35(44)39(28(32(31)41)16-22-9-5-2-6-10-22)20-24-12-14-26-30(18-24)46-34(43)37-26/h1-14,17-18,27-28,31-32,40-41H,15-16,19-20H2,(H,36,42)(H,37,43)/t27-,28-,31+,32+/m1/s1
InChIKey
YUSMVPTWXWYLHG-CKROWEISSA-N
Compound name
6-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[(2-oxo-3H-1,3-benzothiazol-6-yl)methyl]-1,3-diazepan-1-yl]methyl]-3H-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.1814 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.18868 257.4
[M+Na]+ 675.17062 265.0
[M-H]- 651.17412 267.2
[M+NH4]+ 670.21522 256.9
[M+K]+ 691.14456 260.2
[M+H-H2O]+ 635.17866 249.8
[M+HCOO]- 697.17960 259.6
[M+CH3COO]- 711.19525 260.4
[M+Na-2H]- 673.15607 250.8
[M]+ 652.18085 258.2
[M]- 652.18195 258.2
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.