CID 118726383

Chembl3394953

Structural Information

Molecular Formula
C37H66O6
SMILES
CCCCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCC3=C[C@@H](OC3=O)C)O)O
InChI
InChI=1S/C37H66O6/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-31(38)33-24-26-35(42-33)36-27-25-34(43-36)32(39)23-20-17-14-13-15-18-21-30-28-29(2)41-37(30)40/h28-29,31-36,38-39H,3-27H2,1-2H3/t29-,31-,32+,33+,34+,35+,36+/m0/s1
InChIKey
KUTVANUVEXPGGN-HJPPHTJLSA-N
Compound name
(2S)-4-[(9R)-9-hydroxy-9-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-yl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

606.48596 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.49324 266.1
[M+Na]+ 629.47518 260.2
[M-H]- 605.47868 270.7
[M+NH4]+ 624.51978 268.0
[M+K]+ 645.44912 257.3
[M+H-H2O]+ 589.48322 260.1
[M+HCOO]- 651.48416 272.3
[M+CH3COO]- 665.49981 260.0
[M+Na-2H]- 627.46063 250.2
[M]+ 606.48541 271.8
[M]- 606.48651 271.8
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

patents stripe