CID 479970

Sri 8901

Structural Information

Molecular Formula
C22H45NO3S
SMILES
CCCCCCCCCCCCCCCCSC[C@H]1[C@H]([C@@H]([C@H](N1)CO)O)O
InChI
InChI=1S/C22H45NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-18-20-22(26)21(25)19(17-24)23-20/h19-26H,2-18H2,1H3/t19-,20+,21-,22-/m1/s1
InChIKey
QTJRUOTYSFDBGG-CIAFKFPVSA-N
Compound name
(2R,3R,4R,5R)-2-(hexadecylsulfanylmethyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

403.312 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.31928 203.9
[M+Na]+ 426.30122 204.2
[M-H]- 402.30472 198.0
[M+NH4]+ 421.34582 213.5
[M+K]+ 442.27516 197.0
[M+H-H2O]+ 386.30926 196.7
[M+HCOO]- 448.31020 210.0
[M+CH3COO]- 462.32585 216.6
[M+Na-2H]- 424.28667 195.1
[M]+ 403.31145 207.1
[M]- 403.31255 207.1
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.