CID 479969

Sri 8771

Structural Information

Molecular Formula
C18H37NO3S
SMILES
CCCCCCCCCCCCSC[C@H]1[C@H]([C@@H]([C@H](N1)CO)O)O
InChI
InChI=1S/C18H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-23-14-16-18(22)17(21)15(13-20)19-16/h15-22H,2-14H2,1H3/t15-,16+,17-,18-/m1/s1
InChIKey
CKNIKIIPQFBXIN-XMTFNYHQSA-N
Compound name
(2R,3R,4R,5R)-2-(dodecylsulfanylmethyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

347.24942 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.25670 187.8
[M+Na]+ 370.23864 189.9
[M-H]- 346.24214 182.7
[M+NH4]+ 365.28324 199.8
[M+K]+ 386.21258 183.6
[M+H-H2O]+ 330.24668 181.3
[M+HCOO]- 392.24762 195.3
[M+CH3COO]- 406.26327 204.9
[M+Na-2H]- 368.22409 180.8
[M]+ 347.24887 189.6
[M]- 347.24997 189.6
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.