CID 76310758

Chembl3120541

Structural Information

Molecular Formula
C32H58O12
SMILES
CCCCCCCCCCCCCCCCO[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)C)OC(=O)C)O)OC(=O)C
InChI
InChI=1S/C32H58O12/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-39-31-29(26(37)25(36)24(20-33)43-31)44-32-30(42-23(4)35)27(38)28(21(2)40-32)41-22(3)34/h21,24-33,36-38H,5-20H2,1-4H3/t21-,24+,25+,26-,27+,28-,29+,30+,31+,32-/m0/s1
InChIKey
WTDIQNMSHRWDLZ-TYZVVILESA-N
Compound name
[(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2R,3R,4S,5S,6R)-2-hexadecoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

634.3928 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.40008 254.9
[M+Na]+ 657.38202 254.9
[M-H]- 633.38552 249.3
[M+NH4]+ 652.42662 253.9
[M+K]+ 673.35596 252.5
[M+H-H2O]+ 617.39006 245.5
[M+HCOO]- 679.39100 272.7
[M+CH3COO]- 693.40665 264.7
[M+Na-2H]- 655.36747 243.5
[M]+ 634.39225 249.8
[M]- 634.39335 249.8
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.