CID 17753826

Db04042

Structural Information

Molecular Formula
C35H40N2O9S
SMILES
CO[C@@H](C1=CC=C(C=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(S2(=O)=O)CC3=CC=C(C=C3)CO)COC4=CC=CC=C4)O)O)COC5=CC=CC=C5)O
InChI
InChI=1S/C35H40N2O9S/c1-44-35(41)28-18-16-26(17-19-28)21-37-32(24-46-30-10-6-3-7-11-30)34(40)33(39)31(23-45-29-8-4-2-5-9-29)36(47(37,42)43)20-25-12-14-27(22-38)15-13-25/h2-19,31-35,38-41H,20-24H2,1H3/t31-,32-,33+,34+,35+/m1/s1
InChIKey
XLJNZONSWKENRP-VABIIVNOSA-N
Compound name
(3R,4S,5S,6R)-2-[[4-[(S)-hydroxy(methoxy)methyl]phenyl]methyl]-7-[[4-(hydroxymethyl)phenyl]methyl]-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepane-4,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

664.2454 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.25268 258.3
[M+Na]+ 687.23462 258.0
[M-H]- 663.23812 265.5
[M+NH4]+ 682.27922 253.7
[M+K]+ 703.20856 260.5
[M+H-H2O]+ 647.24266 245.6
[M+HCOO]- 709.24360 262.0
[M+CH3COO]- 723.25925 258.5
[M+Na-2H]- 685.22007 253.4
[M]+ 664.24485 258.5
[M]- 664.24595 258.5
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.