CID 76336129

Chembl3120543

Structural Information

Molecular Formula
C34H60O13
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)OC(=O)C)OC(=O)C
InChI
InChI=1S/C34H60O13/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-41-33-30(28(40)27(39)26(21-35)46-33)47-34-32(45-25(5)38)31(44-24(4)37)29(22(2)42-34)43-23(3)36/h22,26-35,39-40H,6-21H2,1-5H3/t22-,26+,27+,28-,29-,30+,31+,32+,33+,34-/m0/s1
InChIKey
BIIREZIBDQHNJJ-REGLIKJSSA-N
Compound name
[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5S,6R)-2-hexadecoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2-methyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

676.4034 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.41068 260.4
[M+Na]+ 699.39262 265.3
[M-H]- 675.39612 261.0
[M+NH4]+ 694.43722 267.9
[M+K]+ 715.36656 262.6
[M+H-H2O]+ 659.40066 265.6
[M+HCOO]- 721.40160 281.1
[M+CH3COO]- 735.41725 274.1
[M+Na-2H]- 697.37807 244.0
[M]+ 676.40285 260.8
[M]- 676.40395 260.8
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.