CID 10687292

Cytosporone b

Structural Information

Molecular Formula
C18H26O5
SMILES
CCCCCCCC(=O)C1=C(C=C(C=C1O)O)CC(=O)OCC
InChI
InChI=1S/C18H26O5/c1-3-5-6-7-8-9-15(20)18-13(11-17(22)23-4-2)10-14(19)12-16(18)21/h10,12,19,21H,3-9,11H2,1-2H3
InChIKey
UVVWQQKSNZLUQA-UHFFFAOYSA-N
Compound name
ethyl 2-(3,5-dihydroxy-2-octanoylphenyl)acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

38
References

135
Patents

322.178 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.18528 177.6
[M+Na]+ 345.16722 182.8
[M-H]- 321.17072 177.9
[M+NH4]+ 340.21182 190.8
[M+K]+ 361.14116 179.7
[M+H-H2O]+ 305.17526 170.8
[M+HCOO]- 367.17620 195.6
[M+CH3COO]- 381.19185 206.5
[M+Na-2H]- 343.15267 175.7
[M]+ 322.17745 182.7
[M]- 322.17855 182.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe