CID 165340367

1104200-22-7

Structural Information

Molecular Formula
C17H22O8S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O[C@@H]2C[C@@H](C[C@H]([C@@H]2O)OC(=O)C)C(=O)OC
InChI
InChI=1S/C17H22O8S/c1-10-4-6-13(7-5-10)26(21,22)25-15-9-12(17(20)23-3)8-14(16(15)19)24-11(2)18/h4-7,12,14-16,19H,8-9H2,1-3H3/t12-,14-,15-,16+/m1/s1
InChIKey
REXPDXANDCKJFG-MIGQKNRLSA-N
Compound name
methyl (1R,3R,4S,5R)-3-acetyloxy-4-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.10355 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.11083 182.8
[M+Na]+ 409.09277 187.4
[M-H]- 385.09627 187.5
[M+NH4]+ 404.13737 193.7
[M+K]+ 425.06671 186.2
[M+H-H2O]+ 369.10081 175.8
[M+HCOO]- 431.10175 193.9
[M+CH3COO]- 445.11740 213.2
[M+Na-2H]- 407.07822 181.3
[M]+ 386.10300 187.6
[M]- 386.10410 187.6
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.