CID 117574

J3v6b79n34

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
4
Annotation Hits

0
References

112
Patents

818.57556 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.58284 293.6
[M+Na]+ 841.56478 294.3
[M-H]- 817.56828 286.8
[M+NH4]+ 836.60938 292.9
[M+K]+ 857.53872 295.0
[M+H-H2O]+ 801.57282 293.7
[M+HCOO]- 863.57376 304.0
[M+CH3COO]- 877.58941 291.8
[M+Na-2H]- 839.55023 269.4
[M]+ 818.57501 291.6
[M]- 818.57611 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