CID 11104158

38184-10-0

Structural Information

Molecular Formula
C40H40O5S
SMILES
C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)SC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C40H40O5S/c1-6-16-31(17-7-1)26-41-30-36-37(42-27-32-18-8-2-9-19-32)38(43-28-33-20-10-3-11-21-33)39(44-29-34-22-12-4-13-23-34)40(45-36)46-35-24-14-5-15-25-35/h1-25,36-40H,26-30H2/t36-,37-,38+,39-,40+/m1/s1
InChIKey
IKCMSYGNAFDJNX-DTQLOPILSA-N
Compound name
(2R,3R,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

632.25964 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.26692 255.8
[M+Na]+ 655.24886 273.6
[M+NH4]+ 650.29346 263.4
[M+K]+ 671.22280 258.7
[M-H]- 631.25236 270.2
[M+Na-2H]- 653.23431 269.5
[M]+ 632.25909 263.4
[M]- 632.26019 263.4
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

patents stripe