CID 171121166

Squamotin d

Structural Information

Molecular Formula
C37H66O6
SMILES
CCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCCCCC3=C[C@@H](OC3=O)C)O)O
InChI
InChI=1S/C37H66O6/c1-3-4-5-6-12-16-19-22-31(38)33-24-26-35(42-33)36-27-25-34(43-36)32(39)23-20-17-14-11-9-7-8-10-13-15-18-21-30-28-29(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
PNDONKMZWGLOAY-HJPPHTJLSA-N
Compound name
(2S)-4-[(14R)-14-hydroxy-14-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxydecyl]oxolan-2-yl]oxolan-2-yl]tetradecyl]-2-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.