CID 53473763

[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(13-methyltetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (z)-octadec-9-enoate

Structural Information

Molecular Formula
C45H82O13
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)CCCCCCCCCCCC(C)C)O)O)O)O)O)O
InChI
InChI=1S/C45H82O13/c1-4-5-6-7-8-9-10-11-12-13-14-17-20-23-26-29-36(46)54-31-34-38(48)40(50)42(52)44(56-34)58-45-43(53)41(51)39(49)35(57-45)32-55-37(47)30-27-24-21-18-15-16-19-22-25-28-33(2)3/h11-12,33-35,38-45,48-53H,4-10,13-32H2,1-3H3/b12-11-/t34-,35-,38-,39-,40+,41+,42-,43-,44-,45-/m1/s1
InChIKey
PVZKDYANFLTWOS-CUNMKMKMSA-N
Compound name
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(13-methyltetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

830.57556 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.58284 292.5
[M+Na]+ 853.56478 292.3
[M-H]- 829.56828 287.5
[M+NH4]+ 848.60938 292.8
[M+K]+ 869.53872 294.4
[M+H-H2O]+ 813.57282 292.9
[M+HCOO]- 875.57376 303.4
[M+CH3COO]- 889.58941 298.1
[M+Na-2H]- 851.55023 269.5
[M]+ 830.57501 289.9
[M]- 830.57611 289.9
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.