CID 162922687

(2s)-4-[(2r,11r)-2,11-dihydroxy-11-[(2r,5r)-5-[(1r)-1-hydroxypentadecyl]oxolan-2-yl]undecyl]-2-methyl-2h-furan-5-one

Structural Information

Molecular Formula
C35H64O6
SMILES
CCCCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O
InChI
InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-31(37)33-24-25-34(41-33)32(38)23-20-17-14-13-15-18-21-30(36)27-29-26-28(2)40-35(29)39/h26,28,30-34,36-38H,3-25,27H2,1-2H3/t28-,30+,31+,32+,33+,34+/m0/s1
InChIKey
CUSWJPKBSDURBG-YZDQYAEISA-N
Compound name
(2S)-4-[(2R,11R)-2,11-dihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxypentadecyl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.4703 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.47758 260.9
[M+Na]+ 603.45952 255.2
[M-H]- 579.46302 260.4
[M+NH4]+ 598.50412 262.8
[M+K]+ 619.43346 251.4
[M+H-H2O]+ 563.46756 253.2
[M+HCOO]- 625.46850 267.0
[M+CH3COO]- 639.48415 254.8
[M+Na-2H]- 601.44497 246.3
[M]+ 580.46975 267.2
[M]- 580.47085 267.2
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.