CID 162943746

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

Structural Information

Molecular Formula
C33H60O6
SMILES
CCCCCCCCCCCC[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/C33H60O6/c1-3-4-5-6-7-8-9-10-14-17-20-29(35)31-22-23-32(39-31)30(36)21-18-15-12-11-13-16-19-28(34)25-27-24-26(2)38-33(27)37/h24,26,28-32,34-36H,3-23,25H2,1-2H3/t26-,28+,29+,30+,31+,32+/m0/s1
InChIKey
WODXWQIGOUMEHH-ONILFDQGSA-N
Compound name
(2S)-4-[(2R,11R)-2,11-dihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.43896 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.44624 252.5
[M+Na]+ 575.42818 247.6
[M-H]- 551.43168 252.4
[M+NH4]+ 570.47278 255.6
[M+K]+ 591.40212 244.3
[M+H-H2O]+ 535.43622 245.1
[M+HCOO]- 597.43716 259.3
[M+CH3COO]- 611.45281 249.2
[M+Na-2H]- 573.41363 238.8
[M]+ 552.43841 258.1
[M]- 552.43951 258.1
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.