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

1
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 255.0
[M+Na]+ 585.44892 251.1
[M-H]- 561.45242 261.3
[M+NH4]+ 580.49352 259.6
[M+K]+ 601.42286 248.0
[M+H-H2O]+ 545.45696 248.9
[M+HCOO]- 607.45790 264.3
[M+CH3COO]- 621.47355 253.7
[M+Na-2H]- 583.43437 241.1
[M]+ 562.45915 261.1
[M]- 562.46025 261.1
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