CID 20839030

Schembl50419

Structural Information

Molecular Formula
C30H54O12
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@@]1(CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO)O
InChI
InChI=1S/C30H54O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(34)40-28-25(36)22(19-32)41-30(28,20-33)42-29-27(38)26(37)24(35)21(18-31)39-29/h9-10,21-22,24-29,31-33,35-38H,2-8,11-20H2,1H3/b10-9-/t21-,22-,24-,25-,26+,27-,28+,29-,30+/m1/s1
InChIKey
RXPVKDYJCZHCRI-JSJITEFISA-N
Compound name
[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4130
Patents

606.3615 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.368776 243.4
[M+Na]+ 629.350718 239.9
[M-H]- 605.354224 239.0
[M+NH4]+ 624.395323 237.9
[M+K]+ 645.324658 238.8
[M+H-H2O]+ 589.358760 237.3
[M+HCOO]- 651.359701 259.7
[M+CH3COO]- 665.375351 250.0
[M+Na-2H]- 627.336166 234.7
[M]+ 606.36095142 249.0
[M]- 606.36204858 249.0
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

patents stripe