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]+ 575.430616 229.9
[M+Na]+ 597.412558 235.5
[M-H]- 573.416064 222.4
[M+NH4]+ 592.457163 231.4
[M+K]+ 613.386498 234.5
[M+H-H2O]+ 557.420600 245.2
[M+HCOO]- 619.421541 226.7
[M+CH3COO]- 633.437191 253.2
[M+Na-2H]- 595.398006 216.3
[M]+ 574.42279142 226.3
[M]- 574.42388858 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.