CID 122706042

C33-phthiodiolenone a

Structural Information

Molecular Formula
C33H64O3
SMILES
CCCCCCCCCCCCCCCCCCCCC[C@H](C[C@@H](CCC/C=C(\C)/C(=O)CC)O)O
InChI
InChI=1S/C33H64O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-31(34)29-32(35)28-25-24-26-30(3)33(36)5-2/h26,31-32,34-35H,4-25,27-29H2,1-3H3/b30-26+/t31-,32-/m1/s1
InChIKey
JLBXXJBUZHUUFY-VCYCBOLBSA-N
Compound name
(E,9R,11R)-9,11-dihydroxy-4-methyldotriacont-4-en-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

508.48553 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.49281 243.4
[M+Na]+ 531.47475 244.9
[M+NH4]+ 526.51935 243.4
[M+K]+ 547.44869 243.2
[M-H]- 507.47825 230.2
[M+Na-2H]- 529.46020 243.5
[M]+ 508.48498 239.6
[M]- 508.48608 239.6
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.