CID 445754

3-[[(3r,4s,5s,6r)-7-benzyl-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl]-n-methylbenzamide

Structural Information

Molecular Formula
C34H37N3O7S
SMILES
CNC(=O)C1=CC=CC(=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(S2(=O)=O)CC3=CC=CC=C3)COC4=CC=CC=C4)O)O)COC5=CC=CC=C5
InChI
InChI=1S/C34H37N3O7S/c1-35-34(40)27-15-11-14-26(20-27)22-37-31(24-44-29-18-9-4-10-19-29)33(39)32(38)30(23-43-28-16-7-3-8-17-28)36(45(37,41)42)21-25-12-5-2-6-13-25/h2-20,30-33,38-39H,21-24H2,1H3,(H,35,40)/t30-,31-,32+,33+/m1/s1
InChIKey
CGBDAHCDSVOMCF-FYZVQMPESA-N
Compound name
3-[[(3R,4S,5S,6R)-7-benzyl-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl]-N-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

631.2352 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.24248 254.8
[M+Na]+ 654.22442 255.6
[M-H]- 630.22792 264.3
[M+NH4]+ 649.26902 252.5
[M+K]+ 670.19836 256.5
[M+H-H2O]+ 614.23246 241.5
[M+HCOO]- 676.23340 262.4
[M+CH3COO]- 690.24905 256.9
[M+Na-2H]- 652.20987 251.3
[M]+ 631.23465 253.6
[M]- 631.23575 253.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.