CID 122706370

C35-phenolcarboxyphthiodiolenone

Structural Information

Molecular Formula
C35H58O6
SMILES
CC(C(=O)/C(=C/CCC[C@H](C[C@@H](CCCCCCCCCCCCCCCCC1=CC=C(C=C1)O)O)O)/C)C(=O)O
InChI
InChI=1S/C35H58O6/c1-28(34(39)29(2)35(40)41)19-17-18-22-33(38)27-32(37)21-16-14-12-10-8-6-4-3-5-7-9-11-13-15-20-30-23-25-31(36)26-24-30/h19,23-26,29,32-33,36-38H,3-18,20-22,27H2,1-2H3,(H,40,41)/b28-19+/t29?,32-,33-/m1/s1
InChIKey
LELXAHHDNXXYGR-BHHMAVKCSA-N
Compound name
(E,9R,11R)-9,11-dihydroxy-27-(4-hydroxyphenyl)-2,4-dimethyl-3-oxoheptacos-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

574.42334 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.43062 247.4
[M+Na]+ 597.41256 248.3
[M+NH4]+ 592.45716 247.8
[M+K]+ 613.38650 247.1
[M-H]- 573.41606 239.3
[M+Na-2H]- 595.39801 248.3
[M]+ 574.42279 244.9
[M]- 574.42389 244.9
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.