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 239.1
[M+Na]+ 531.47475 244.6
[M-H]- 507.47825 225.8
[M+NH4]+ 526.51935 238.9
[M+K]+ 547.44869 245.8
[M+H-H2O]+ 491.48279 238.6
[M+HCOO]- 553.48373 237.8
[M+CH3COO]- 567.49938 248.2
[M+Na-2H]- 529.46020 224.7
[M]+ 508.48498 237.5
[M]- 508.48608 237.5
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.