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 229.9
[M+Na]+ 597.41256 235.5
[M-H]- 573.41606 222.4
[M+NH4]+ 592.45716 231.4
[M+K]+ 613.38650 234.5
[M+H-H2O]+ 557.42060 245.2
[M+HCOO]- 619.42154 226.7
[M+CH3COO]- 633.43719 253.2
[M+Na-2H]- 595.39801 216.3
[M]+ 574.42279 226.3
[M]- 574.42389 226.3
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.