CID 6438614

Cp 83101

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

96
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.