CID 6438614

3,5-dihydroxy-9,9-diphenyl-6,8-nonadienoate

Structural Information

Molecular Formula
C22H24O4
SMILES
COC(=O)C[C@@H](C[C@@H](/C=C/C=C(C1=CC=CC=C1)C2=CC=CC=C2)O)O
InChI
InChI=1S/C22H24O4/c1-26-22(25)16-20(24)15-19(23)13-8-14-21(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-14,19-20,23-24H,15-16H2,1H3/b13-8+/t19-,20-/m1/s1
InChIKey
NSZBOSJMBQKKKB-ZCBOBATRSA-N
Compound name
methyl (3R,5S,6E)-3,5-dihydroxy-9,9-diphenylnona-6,8-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

28
Patents

352.16745 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.17473 187.8
[M+Na]+ 375.15667 189.5
[M-H]- 351.16017 190.2
[M+NH4]+ 370.20127 198.1
[M+K]+ 391.13061 184.8
[M+H-H2O]+ 335.16471 179.4
[M+HCOO]- 397.16565 203.8
[M+CH3COO]- 411.18130 208.2
[M+Na-2H]- 373.14212 185.7
[M]+ 352.16690 186.7
[M]- 352.16800 186.7
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