CID 117574

25637-97-2

Structural Information

Molecular Formula
C44H82O13
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@](O1)(CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C44H82O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(47)53-32-35-41(55-37(48)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)42(52)44(33-46,56-35)57-43-40(51)39(50)38(49)34(31-45)54-43/h34-35,38-43,45-46,49-52H,3-33H2,1-2H3/t34-,35-,38-,39+,40-,41-,42+,43-,44+/m1/s1
InChIKey
ZQQZVQSBGVDDEW-LZLXXSBUSA-N
Compound name
[(2R,3S,4S,5S)-3-hexadecanoyloxy-4-hydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

130
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

No literature data available for this compound.

Patent stripe

patents stripe