CID 109334

Tapso

Structural Information

Molecular Formula
C7H17NO7S
SMILES
C(C(CS(=O)(=O)O)O)NC(CO)(CO)CO
InChI
InChI=1S/C7H17NO7S/c9-3-7(4-10,5-11)8-1-6(12)2-16(13,14)15/h6,8-12H,1-5H2,(H,13,14,15)
InChIKey
RZQXOGQSPBYUKH-UHFFFAOYSA-N
Compound name
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

11979
Patents

259.07257 Da
Monoisotopic Mass

-6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.07985 153.5
[M+Na]+ 282.06179 156.5
[M-H]- 258.06529 146.0
[M+NH4]+ 277.10639 166.0
[M+K]+ 298.03573 154.0
[M+H-H2O]+ 242.06983 148.4
[M+HCOO]- 304.07077 162.5
[M+CH3COO]- 318.08642 181.8
[M+Na-2H]- 280.04724 156.3
[M]+ 259.07202 153.5
[M]- 259.07312 153.5
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