CID 465498

Chembl316939

Structural Information

Molecular Formula
C33H34N6O7S2
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC4=C(C=C3)NS(=O)(=O)N4)CC5=CC6=C(C=C5)NS(=O)(=O)N6)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C33H34N6O7S2/c40-31-29(17-21-7-3-1-4-8-21)38(19-23-11-13-25-27(15-23)36-47(43,44)34-25)33(42)39(30(32(31)41)18-22-9-5-2-6-10-22)20-24-12-14-26-28(16-24)37-48(45,46)35-26/h1-16,29-32,34-37,40-41H,17-20H2/t29-,30-,31+,32+/m1/s1
InChIKey
MNQGGSFJXYCBCH-ZRTHHSRSSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(2,2-dioxo-1,3-dihydro-2lambda6,1,3-benzothiadiazol-5-yl)methyl]-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

690.19305 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.20033 255.4
[M+Na]+ 713.18227 260.8
[M-H]- 689.18577 259.4
[M+NH4]+ 708.22687 252.6
[M+K]+ 729.15621 256.3
[M+H-H2O]+ 673.19031 246.2
[M+HCOO]- 735.19125 249.2
[M+CH3COO]- 749.20690 255.5
[M+Na-2H]- 711.16772 251.0
[M]+ 690.19250 251.5
[M]- 690.19360 251.5
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.