CID 122706084

C36-phenolphthiodiolone a

Structural Information

Molecular Formula
C36H64O4
SMILES
CCC(=O)[C@@H](C)CCCC[C@H](C[C@@H](CCCCCCCCCCCCCCCCCCC1=CC=C(C=C1)O)O)O
InChI
InChI=1S/C36H64O4/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/h26-29,31,34-35,37-39H,3-25,30H2,1-2H3/t31-,34+,35+/m0/s1
InChIKey
LLEWYOVMVQFIAN-FSRLPRDNSA-N
Compound name
(4S,9R,11R)-9,11-dihydroxy-29-(4-hydroxyphenyl)-4-methylnonacosan-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

560.48047 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.48775 256.9
[M+Na]+ 583.46969 251.0
[M-H]- 559.47319 222.4
[M+NH4]+ 578.51429 234.1
[M+K]+ 599.44363 244.2
[M+H-H2O]+ 543.47773 246.9
[M+HCOO]- 605.47867 236.7
[M+CH3COO]- 619.49432 254.6
[M+Na-2H]- 581.45514 243.9
[M]+ 560.47992 263.6
[M]- 560.48102 263.6
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.