CID 6475700

Sri 8764

Structural Information

Molecular Formula
C16H29NO3S
SMILES
CC(=CCC/C(=C/CSC[C@H]1[C@H]([C@@H]([C@H](N1)CO)O)O)/C)C
InChI
InChI=1S/C16H29NO3S/c1-11(2)5-4-6-12(3)7-8-21-10-14-16(20)15(19)13(9-18)17-14/h5,7,13-20H,4,6,8-10H2,1-3H3/b12-7+/t13-,14+,15-,16-/m1/s1
InChIKey
YRKXLOBOJMYAPP-SNWIBFOOSA-N
Compound name
(2R,3R,4R,5R)-2-[[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanylmethyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

315.18683 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.19411 179.9
[M+Na]+ 338.17605 183.0
[M-H]- 314.17955 175.5
[M+NH4]+ 333.22065 193.0
[M+K]+ 354.14999 177.0
[M+H-H2O]+ 298.18409 174.2
[M+HCOO]- 360.18503 186.2
[M+CH3COO]- 374.20068 198.0
[M+Na-2H]- 336.16150 171.4
[M]+ 315.18628 178.1
[M]- 315.18738 178.1
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

No patent data available for this compound.