CID 122706469

C34-carboxyphthiodiolenone

Structural Information

Molecular Formula
C34H64O5
SMILES
CCCCCCCCCCCCCCCCCCCCC[C@H](C[C@@H](CCC/C=C(\C)/C(=O)C(C)C(=O)O)O)O
InChI
InChI=1S/C34H64O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-31(35)28-32(36)27-24-23-25-29(2)33(37)30(3)34(38)39/h25,30-32,35-36H,4-24,26-28H2,1-3H3,(H,38,39)/b29-25+/t30?,31-,32-/m1/s1
InChIKey
IVCULXQLDUJYOK-MDGBNMDXSA-N
Compound name
(E,9R,11R)-9,11-dihydroxy-2,4-dimethyl-3-oxodotriacont-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

552.4754 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.48268 249.3
[M+Na]+ 575.46462 250.6
[M+NH4]+ 570.50922 251.2
[M+K]+ 591.43856 249.8
[M-H]- 551.46812 240.0
[M+Na-2H]- 573.45007 250.0
[M]+ 552.47485 246.8
[M]- 552.47595 246.8
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.