CID 78172839

2-methyl-4-[2,12,15-trihydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2h-furan-5-one

Structural Information

Molecular Formula
C37H68O7
SMILES
CCCCCCCCCCCCC(C1CCC(O1)C(CCC(CCCCCCCCCC(CC2=CC(OC2=O)C)O)O)O)O
InChI
InChI=1S/C37H68O7/c1-3-4-5-6-7-8-9-13-16-19-22-33(40)35-25-26-36(44-35)34(41)24-23-31(38)20-17-14-11-10-12-15-18-21-32(39)28-30-27-29(2)43-37(30)42/h27,29,31-36,38-41H,3-26,28H2,1-2H3
InChIKey
XNZJLZFJXAKNCP-UHFFFAOYSA-N
Compound name
2-methyl-4-[2,12,15-trihydroxy-15-[5-(1-hydroxytridecyl)oxolan-2-yl]pentadecyl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.4965 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.50378 266.0
[M+Na]+ 647.48572 265.0
[M+NH4]+ 642.53032 250.6
[M+K]+ 663.45966 252.3
[M-H]- 623.48922 242.4
[M+Na-2H]- 645.47117 257.1
[M]+ 624.49595 264.5
[M]- 624.49705 264.5
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.