CID 465299

Nsc676019

Structural Information

Molecular Formula
C23H42O7
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@]12CO2)O)O)O)O
InChI
InChI=1S/C23H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(24)30-22-20(27)18(25)19(26)21(28)23(22)16-29-23/h18-22,25-28H,2-16H2,1H3/t18-,19-,20+,21+,22-,23+/m0/s1
InChIKey
QKRIPMSYZDZZOI-FAQXLEIZSA-N
Compound name
[(3R,4S,5R,6S,7S,8R)-5,6,7,8-tetrahydroxy-1-oxaspiro[2.5]octan-4-yl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.29306 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.30034 201.1
[M+Na]+ 453.28228 204.4
[M-H]- 429.28578 201.1
[M+NH4]+ 448.32688 205.4
[M+K]+ 469.25622 200.5
[M+H-H2O]+ 413.29032 195.5
[M+HCOO]- 475.29126 210.1
[M+CH3COO]- 489.30691 223.7
[M+Na-2H]- 451.26773 198.4
[M]+ 430.29251 208.4
[M]- 430.29361 208.4
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.