CID 21159623

Schembl15436001

Structural Information

Molecular Formula
C48H90O13
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)OC(=O)CCCCCCCCCCCCCCCCC)CO)CO)O)O
InChI
InChI=1S/C48H90O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(52)58-45-44(56)42(54)38(35-49)57-47(45)61-48(37-51)46(43(55)39(36-50)60-48)59-41(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39,42-47,49-51,54-56H,3-37H2,1-2H3/t38-,39-,42-,43-,44+,45-,46+,47-,48+/m1/s1
InChIKey
PWKKXYHVSOXBNB-CJKAUBRRSA-N
Compound name
[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-octadecanoyloxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxan-3-yl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

874.6381 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.645376 306.2
[M+Na]+ 897.627318 306.3
[M-H]- 873.630824 298.0
[M+NH4]+ 892.671923 305.5
[M+K]+ 913.601258 308.6
[M+H-H2O]+ 857.635360 306.0
[M+HCOO]- 919.636301 315.0
[M+CH3COO]- 933.651951 301.9
[M+Na-2H]- 895.612766 280.5
[M]+ 874.63755142 304.7
[M]- 874.63864858 304.7
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