CID 21119693

Ns00053502

Structural Information

Molecular Formula
C44H82O13
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)OC(=O)CCCCCCCCCCCCCCC)CO)CO)O)O
InChI
InChI=1S/C44H82O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(48)54-41-40(52)38(50)34(31-45)53-43(41)57-44(33-47)42(39(51)35(32-46)56-44)55-37(49)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,38-43,45-47,50-52H,3-33H2,1-2H3/t34-,35-,38-,39-,40+,41-,42+,43-,44+/m1/s1
InChIKey
ZSWUPJBTOWXUMD-LXCJDVRASA-N
Compound name
[(2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-3-hexadecanoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

818.57556 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.582836 293.6
[M+Na]+ 841.564778 294.3
[M-H]- 817.568284 286.8
[M+NH4]+ 836.609383 292.9
[M+K]+ 857.538718 295.0
[M+H-H2O]+ 801.572820 293.7
[M+HCOO]- 863.573761 304.0
[M+CH3COO]- 877.589411 291.8
[M+Na-2H]- 839.550226 269.4
[M]+ 818.57501142 291.6
[M]- 818.57610858 291.6
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

No patent data available for this compound.