CID 9870266

Chembl391507

Structural Information

Molecular Formula
C26H53NO5S
SMILES
CCCCCCCCCCN(CCCCCCCCCC)S[C@H]1[C@@H]([C@H]([C@@H](O1)[C@@H](CO)O)O)O
InChI
InChI=1S/C26H53NO5S/c1-3-5-7-9-11-13-15-17-19-27(20-18-16-14-12-10-8-6-4-2)33-26-24(31)23(30)25(32-26)22(29)21-28/h22-26,28-31H,3-21H2,1-2H3/t22-,23-,24-,25+,26+/m1/s1
InChIKey
CODOHIXHECSZDS-OYHZZYGJSA-N
Compound name
(2S,3R,4R,5S)-2-(didecylamino)sulfanyl-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

491.36444 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.37172 228.4
[M+Na]+ 514.35366 225.4
[M-H]- 490.35716 225.0
[M+NH4]+ 509.39826 234.4
[M+K]+ 530.32760 221.3
[M+H-H2O]+ 474.36170 220.5
[M+HCOO]- 536.36264 234.4
[M+CH3COO]- 550.37829 239.0
[M+Na-2H]- 512.33911 218.2
[M]+ 491.36389 235.6
[M]- 491.36499 235.6
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