CID 122706416

C36-phenolphthiodiolenone a

Structural Information

Molecular Formula
C36H62O4
SMILES
CCC(=O)/C(=C/CCC[C@H](C[C@@H](CCCCCCCCCCCCCCCCCCC1=CC=C(C=C1)O)O)O)/C
InChI
InChI=1S/C36H62O4/c1-3-36(40)31(2)22-20-21-25-35(39)30-34(38)24-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-23-32-26-28-33(37)29-27-32/h22,26-29,34-35,37-39H,3-21,23-25,30H2,1-2H3/b31-22+/t34-,35-/m1/s1
InChIKey
KZXRFXYFKHFOCJ-CGCKAVPNSA-N
Compound name
(E,9R,11R)-9,11-dihydroxy-29-(4-hydroxyphenyl)-4-methylnonacos-4-en-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

558.4648 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.47208 255.6
[M+Na]+ 581.45402 250.2
[M-H]- 557.45752 220.6
[M+NH4]+ 576.49862 231.8
[M+K]+ 597.42796 242.7
[M+H-H2O]+ 541.46206 245.7
[M+HCOO]- 603.46300 235.0
[M+CH3COO]- 617.47865 253.4
[M+Na-2H]- 579.43947 242.7
[M]+ 558.46425 261.5
[M]- 558.46535 261.5
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.