CID 176356353

Schembl31575676

Structural Information

Molecular Formula
C25H50O7
SMILES
CCCCCCCCCCCCCCCCCC(CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
InChI
InChI=1S/C25H50O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(27)19-31-25-24(30)23(29)22(28)21(18-26)32-25/h20-30H,2-19H2,1H3/t20?,21-,22-,23+,24-,25+/m1/s1
InChIKey
JTORERGMBRHZTA-SFINKYQGSA-N
Compound name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxynonadecoxy)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.35565 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.36293 220.6
[M+Na]+ 485.34487 218.5
[M-H]- 461.34837 214.8
[M+NH4]+ 480.38947 224.5
[M+K]+ 501.31881 215.0
[M+H-H2O]+ 445.35291 212.6
[M+HCOO]- 507.35385 227.2
[M+CH3COO]- 521.36950 228.7
[M+Na-2H]- 483.33032 212.9
[M]+ 462.35510 224.4
[M]- 462.35620 224.4
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.