CID 131751881

Robustocin

Structural Information

Molecular Formula
C35H62O5
SMILES
CCCCCCCCCCCCCCC(C1CCC(O1)C2CCC(O2)CCCCCCCC3=CC(OC3=O)C)O
InChI
InChI=1S/C35H62O5/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-31(36)32-25-26-34(40-32)33-24-23-30(39-33)21-18-15-13-14-17-20-29-27-28(2)38-35(29)37/h27-28,30-34,36H,3-26H2,1-2H3
InChIKey
XINHKDZHJWEKBB-UHFFFAOYSA-N
Compound name
4-[7-[5-[5-(1-hydroxypentadecyl)oxolan-2-yl]oxolan-2-yl]heptyl]-2-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.4597 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.46698 249.6
[M+Na]+ 585.44892 252.8
[M+NH4]+ 580.49352 252.6
[M+K]+ 601.42286 251.5
[M-H]- 561.45242 254.5
[M+Na-2H]- 583.43437 244.7
[M]+ 562.45915 251.0
[M]- 562.46025 251.0
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.