CID 25058168

Methyl 13-sophorosyloxydocosanoate

Structural Information

Molecular Formula
C35H66O13
SMILES
CCCCCCCCCC(CCCCCCCCCCCC(=O)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C35H66O13/c1-3-4-5-6-10-13-16-19-24(20-17-14-11-8-7-9-12-15-18-21-27(38)44-2)45-35-33(31(42)29(40)26(23-37)47-35)48-34-32(43)30(41)28(39)25(22-36)46-34/h24-26,28-37,39-43H,3-23H2,1-2H3/t24?,25-,26-,28-,29-,30+,31+,32-,33-,34+,35-/m1/s1
InChIKey
NKQRPULMZRZDJA-IPORWCFUSA-N
Compound name
methyl 13-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxydocosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

694.4503 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.45758 264.3
[M+Na]+ 717.43952 263.1
[M-H]- 693.44302 259.4
[M+NH4]+ 712.48412 260.3
[M+K]+ 733.41346 261.6
[M+H-H2O]+ 677.44756 263.8
[M+HCOO]- 739.44850 278.0
[M+CH3COO]- 753.46415 271.2
[M+Na-2H]- 715.42497 242.8
[M]+ 694.44975 259.5
[M]- 694.45085 259.5
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.