CID 3082161

13-sophorosyloxydocosanoate diacetate

Structural Information

Molecular Formula
C38H68O15
SMILES
CCCCCCCCCC(CCCCCCCCCCCC(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)O)O)O
InChI
InChI=1S/C38H68O15/c1-4-5-6-7-11-14-17-20-27(21-18-15-12-9-8-10-13-16-19-22-30(41)42)50-38-36(34(46)32(44)29(52-38)24-49-26(3)40)53-37-35(47)33(45)31(43)28(51-37)23-48-25(2)39/h27-29,31-38,43-47H,4-24H2,1-3H3,(H,41,42)/t27?,28-,29-,31-,32-,33+,34+,35-,36-,37+,38-/m1/s1
InChIKey
LGIFCELMJBBHMO-SGQFWHNCSA-N
Compound name
13-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxydocosanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

13
Patents

764.4558 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.46308 283.6
[M+Na]+ 787.44502 280.0
[M+NH4]+ 782.48962 281.0
[M+K]+ 803.41896 280.5
[M-H]- 763.44852 278.7
[M+Na-2H]- 785.43047 281.9
[M]+ 764.45525 281.4
[M]- 764.45635 281.4
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