CID 122706286

C34-phenolphthiodiolenone a

Structural Information

Molecular Formula
C34H58O4
SMILES
CCC(=O)/C(=C/CCC[C@H](C[C@@H](CCCCCCCCCCCCCCCCC1=CC=C(C=C1)O)O)O)/C
InChI
InChI=1S/C34H58O4/c1-3-34(38)29(2)20-18-19-23-33(37)28-32(36)22-17-15-13-11-9-7-5-4-6-8-10-12-14-16-21-30-24-26-31(35)27-25-30/h20,24-27,32-33,35-37H,3-19,21-23,28H2,1-2H3/b29-20+/t32-,33-/m1/s1
InChIKey
OMFBGGYXLXMADG-HGQMJTFUSA-N
Compound name
(E,9R,11R)-9,11-dihydroxy-27-(4-hydroxyphenyl)-4-methylheptacos-4-en-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

530.43353 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.44081 245.3
[M+Na]+ 553.42275 249.5
[M+NH4]+ 548.46735 239.8
[M+K]+ 569.39669 240.3
[M-H]- 529.42625 229.2
[M+Na-2H]- 551.40820 242.0
[M]+ 530.43298 244.5
[M]- 530.43408 244.5
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.