CID 86289882

1355683-65-6

Structural Information

Molecular Formula
C27H50O11
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
InChI
InChI=1S/C27H50O11/c1-17(35-26-20(30)15-19(29)18(2)36-26)13-11-9-7-5-3-4-6-8-10-12-14-22(31)38-27-25(34)24(33)23(32)21(16-28)37-27/h17-21,23-30,32-34H,3-16H2,1-2H3/t17-,18+,19-,20-,21-,23-,24+,25-,26-,27+/m1/s1
InChIKey
GSRDQXYUFNVAAO-SEYCSDJLSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (14R)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

550.3353 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.34258 235.0
[M+Na]+ 573.32452 231.5
[M-H]- 549.32802 231.9
[M+NH4]+ 568.36912 232.8
[M+K]+ 589.29846 231.9
[M+H-H2O]+ 533.33256 226.4
[M+HCOO]- 595.33350 235.3
[M+CH3COO]- 609.34915 244.6
[M+Na-2H]- 571.30997 224.8
[M]+ 550.33475 237.5
[M]- 550.33585 237.5
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