CID 10077417

165375-09-7

Structural Information

Molecular Formula
C28H30O11S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC)OS(=O)(=O)C3=CC=C(C=C3)C)OC(=O)C4=CC=CC=C4)O
InChI
InChI=1S/C28H30O11S2/c1-18-9-13-21(14-10-18)40(31,32)36-17-23-24(29)25(38-27(30)20-7-5-4-6-8-20)26(28(35-3)37-23)39-41(33,34)22-15-11-19(2)12-16-22/h4-16,23-26,28-29H,17H2,1-3H3/t23-,24-,25+,26-,28+/m1/s1
InChIKey
CAKPMKQTKJLPKR-CBNWRBMVSA-N
Compound name
[(2S,3R,4S,5R,6R)-5-hydroxy-2-methoxy-3-(4-methylphenyl)sulfonyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.1229 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.13018 234.4
[M+Na]+ 629.11212 236.4
[M-H]- 605.11562 244.2
[M+NH4]+ 624.15672 233.7
[M+K]+ 645.08606 235.7
[M+H-H2O]+ 589.12016 224.0
[M+HCOO]- 651.12110 238.9
[M+CH3COO]- 665.13675 251.1
[M+Na-2H]- 627.09757 236.6
[M]+ 606.12235 242.5
[M]- 606.12345 242.5
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.