CID 14623731

3-[3-[(2r,3r,4r,5r,6s)-3-[(e)-dec-2-enoyl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxydecanoyloxy]decanoic acid

Structural Information

Molecular Formula
C36H64O10
SMILES
CCCCCCC/C=C/C(=O)O[C@@H]1[C@@H]([C@H]([C@@H](O[C@H]1OC(CCCCCCC)CC(=O)OC(CCCCCCC)CC(=O)O)C)O)O
InChI
InChI=1S/C36H64O10/c1-5-8-11-14-15-18-21-24-31(39)46-35-34(42)33(41)27(4)43-36(35)45-29(23-20-17-13-10-7-3)26-32(40)44-28(25-30(37)38)22-19-16-12-9-6-2/h21,24,27-29,33-36,41-42H,5-20,22-23,25-26H2,1-4H3,(H,37,38)/b24-21+/t27-,28?,29?,33-,34+,35+,36-/m0/s1
InChIKey
LCKJKDMAMQKASH-PVZWOYHTSA-N
Compound name
3-[3-[(2R,3R,4R,5R,6S)-3-[(E)-dec-2-enoyl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxydecanoyloxy]decanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

656.44995 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.45723 259.4
[M+Na]+ 679.43917 264.2
[M-H]- 655.44267 256.5
[M+NH4]+ 674.48377 266.2
[M+K]+ 695.41311 264.4
[M+H-H2O]+ 639.44721 262.2
[M+HCOO]- 701.44815 265.1
[M+CH3COO]- 715.46380 269.4
[M+Na-2H]- 677.42462 243.3
[M]+ 656.44940 258.5
[M]- 656.45050 258.5
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.