CID 86289881

1355683-63-4

Structural Information

Molecular Formula
C26H48O11
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
InChI
InChI=1S/C26H48O11/c1-16(34-25-19(29)14-18(28)17(2)35-25)12-10-8-6-4-3-5-7-9-11-13-21(30)37-26-24(33)23(32)22(31)20(15-27)36-26/h16-20,22-29,31-33H,3-15H2,1-2H3/t16-,17+,18-,19-,20-,22-,23+,24-,25-,26+/m1/s1
InChIKey
ZZMOUVIMWCRXAF-UXOPZYHUSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (13R)-13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

536.31964 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.32692 230.8
[M+Na]+ 559.30886 227.8
[M-H]- 535.31236 228.0
[M+NH4]+ 554.35346 229.3
[M+K]+ 575.28280 228.4
[M+H-H2O]+ 519.31690 222.4
[M+HCOO]- 581.31784 231.5
[M+CH3COO]- 595.33349 241.8
[M+Na-2H]- 557.29431 221.2
[M]+ 536.31909 233.1
[M]- 536.32019 233.1
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