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

103483
Patents

238.0875 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.094776 151.4
[M+Na]+ 261.076718 156.5
[M-H]- 237.080224 150.0
[M+NH4]+ 256.121323 165.8
[M+K]+ 277.050658 154.7
[M+H-H2O]+ 221.084760 146.6
[M+HCOO]- 283.085701 159.3
[M+CH3COO]- 297.101351 182.8
[M+Na-2H]- 259.062166 149.3
[M]+ 238.08695142 150.5
[M]- 238.08804858 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

literature stripe

Patent stripe

patents stripe