CID 74889654

1423018-01-2

Structural Information

Molecular Formula
C29H28O8S
SMILES
CCS[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)O)OC(=O)C4=CC=CC=C4
InChI
InChI=1S/C29H28O8S/c1-2-38-29-25(37-28(33)21-16-10-5-11-17-21)23(30)24(36-27(32)20-14-8-4-9-15-20)22(35-29)18-34-26(31)19-12-6-3-7-13-19/h3-17,22-25,29-30H,2,18H2,1H3/t22-,23+,24+,25-,29+/m1/s1
InChIKey
LBGUMRQZNXDISS-HGQALCJKSA-N
Compound name
[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.1505 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.15778 222.5
[M+Na]+ 559.13972 234.1
[M+NH4]+ 554.18432 226.7
[M+K]+ 575.11366 226.9
[M-H]- 535.14322 229.0
[M+Na-2H]- 557.12517 229.3
[M]+ 536.14995 226.3
[M]- 536.15105 226.3
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.