CID 3000923

3-{13-hydroxy-13-[5'-(1-hydroxy-5-oxo-undecyl)-octahydro-[2,2']bifuranyl-5-yl]-tridecyl}-5-methyl-5h-furan-2-one

Structural Information

Molecular Formula
C37H64O7
SMILES
CCCCCCC(=O)CCC[C@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@H](CCCCCCCCCCCCC3=CC(OC3=O)C)O)O
InChI
InChI=1S/C37H64O7/c1-3-4-5-15-19-30(38)20-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)42-37(29)41/h27-28,31-36,39-40H,3-26H2,1-2H3/t28?,31-,32+,33+,34+,35+,36+/m0/s1
InChIKey
UXAFVVQVJFYYBS-JJBYTOKMSA-N
Compound name
4-[(13S)-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxy-5-oxoundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

620.4652 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.47248 267.8
[M+Na]+ 643.45442 261.6
[M-H]- 619.45792 272.6
[M+NH4]+ 638.49902 268.8
[M+K]+ 659.42836 259.5
[M+H-H2O]+ 603.46246 262.1
[M+HCOO]- 665.46340 273.4
[M+CH3COO]- 679.47905 262.4
[M+Na-2H]- 641.43987 251.3
[M]+ 620.46465 273.6
[M]- 620.46575 273.6
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.