CID 3001398

Chembl330405

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(=S)O4)CC5=CC6=C(C=C5)NC(=S)O6)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)43-33(45)36-25)35(42)39(28(32(31)41)16-22-9-5-2-6-10-22)20-24-12-14-26-30(18-24)44-34(46)37-26/h1-14,17-18,27-28,31-32,40-41H,15-16,19-20H2,(H,36,45)(H,37,46)/t27-,28-,31+,32+/m1/s1
InChIKey
RKICKWYPQGDWQU-CKROWEISSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.1814 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.18868 256.8
[M+Na]+ 675.17062 265.4
[M-H]- 651.17412 267.9
[M+NH4]+ 670.21522 254.2
[M+K]+ 691.14456 262.1
[M+H-H2O]+ 635.17866 249.7
[M+HCOO]- 697.17960 258.0
[M+CH3COO]- 711.19525 260.3
[M+Na-2H]- 673.15607 249.4
[M]+ 652.18085 258.3
[M]- 652.18195 258.3
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.