CID 12948928

1472-00-0

Structural Information

Molecular Formula
C20H24O7S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC[C@H]2CC[C@H](O2)COS(=O)(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C20H24O7S2/c1-15-3-9-19(10-4-15)28(21,22)25-13-17-7-8-18(27-17)14-26-29(23,24)20-11-5-16(2)6-12-20/h3-6,9-12,17-18H,7-8,13-14H2,1-2H3/t17-,18+
InChIKey
NGPYZQVKGHLXAL-HDICACEKSA-N
Compound name
[(2S,5R)-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

440.09634 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.10362 202.1
[M+Na]+ 463.08556 208.7
[M-H]- 439.08906 212.0
[M+NH4]+ 458.13016 212.2
[M+K]+ 479.05950 205.8
[M+H-H2O]+ 423.09360 195.5
[M+HCOO]- 485.09454 212.2
[M+CH3COO]- 499.11019 220.5
[M+Na-2H]- 461.07101 203.6
[M]+ 440.09579 209.6
[M]- 440.09689 209.6
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

patents stripe