CID 171120673

Chembl5434055

Structural Information

Molecular Formula
C34H60O6
SMILES
CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCC3=C[C@@H](OC3=O)C)O)O
InChI
InChI=1S/C34H60O6/c1-3-4-5-6-7-10-13-16-19-28(35)30-21-23-32(39-30)33-24-22-31(40-33)29(36)20-17-14-11-8-9-12-15-18-27-25-26(2)38-34(27)37/h25-26,28-33,35-36H,3-24H2,1-2H3/t26-,28-,29+,30+,31+,32+,33+/m0/s1
InChIKey
MWFSJFHOMBEEHP-HGKAKCIOSA-N
Compound name
(2S)-4-[(10R)-10-hydroxy-10-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]decyl]-2-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

564.43896 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.44624 253.6
[M+Na]+ 587.42818 249.0
[M-H]- 563.43168 258.9
[M+NH4]+ 582.47278 257.2
[M+K]+ 603.40212 246.7
[M+H-H2O]+ 547.43622 248.0
[M+HCOO]- 609.43716 260.8
[M+CH3COO]- 623.45281 251.8
[M+Na-2H]- 585.41363 239.1
[M]+ 564.43841 258.4
[M]- 564.43951 258.4
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.