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 241.9
[M+Na]+ 575.46462 246.6
[M-H]- 551.46812 232.7
[M+NH4]+ 570.50922 244.3
[M+K]+ 591.43856 248.9
[M+H-H2O]+ 535.47266 241.6
[M+HCOO]- 597.47360 234.6
[M+CH3COO]- 611.48925 253.1
[M+Na-2H]- 573.45007 227.4
[M]+ 552.47485 239.2
[M]- 552.47595 239.2
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.