CID 101749558

[(2s)-2-[(9z,12z)-octadeca-9,12-dienoyl]oxy-3-[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadecanoate

Structural Information

Molecular Formula
C45H82O10
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C45H82O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,38-39,42-46,49-51H,3-11,13,15-17,19,21-37H2,1-2H3/b14-12-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1
InChIKey
UINNZTXASUBFNN-CKXOWYEFSA-N
Compound name
[(2S)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

782.5908 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.59808 289.1
[M+Na]+ 805.58002 290.4
[M-H]- 781.58352 279.6
[M+NH4]+ 800.62462 290.3
[M+K]+ 821.55396 293.2
[M+H-H2O]+ 765.58806 288.6
[M+HCOO]- 827.58900 294.4
[M+CH3COO]- 841.60465 289.3
[M+Na-2H]- 803.56547 267.3
[M]+ 782.59025 286.8
[M]- 782.59135 286.8
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.