CID 656894

Iptg

Structural Information

Molecular Formula
C9H18O5S
SMILES
CC(C)S[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1
InChIKey
BPHPUYQFMNQIOC-NXRLNHOXSA-N
Compound name
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1560
References

101742
Patents

238.0875 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.09478 151.4
[M+Na]+ 261.07672 156.5
[M-H]- 237.08022 150.0
[M+NH4]+ 256.12132 165.8
[M+K]+ 277.05066 154.7
[M+H-H2O]+ 221.08476 146.6
[M+HCOO]- 283.08570 159.3
[M+CH3COO]- 297.10135 182.8
[M+Na-2H]- 259.06217 149.3
[M]+ 238.08695 150.5
[M]- 238.08805 150.5
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.