CID 170855354

Macrocycle 1

Structural Information

Molecular Formula
C28H24O4
SMILES
C1CC2=CC=C(C=C2)OC3=C(C=C(CCC4=CC(=C(C=C4)OC5=CC=C1C=C5)O)C=C3)O
InChI
InChI=1S/C28H24O4/c29-25-17-21-3-4-22-10-16-28(26(30)18-22)32-24-13-7-20(8-14-24)2-1-19-5-11-23(12-6-19)31-27(25)15-9-21/h5-18,29-30H,1-4H2
InChIKey
OGMJSYZQUHSFPC-UHFFFAOYSA-N
Compound name
2,13-dioxapentacyclo[18.2.2.23,6.29,12.214,17]triaconta-1(22),3,5,9,11,14,16,20,23,25,27,29-dodecaene-4,11-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

424.16745 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.17473 189.2
[M+Na]+ 447.15667 174.2
[M-H]- 423.16017 164.7
[M+NH4]+ 442.20127 187.0
[M+K]+ 463.13061 181.7
[M+H-H2O]+ 407.16471 187.5
[M+HCOO]- 469.16565 174.4
[M+CH3COO]- 483.18130 180.7
[M+Na-2H]- 445.14212 190.0
[M]+ 424.16690 179.8
[M]- 424.16800 179.8
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

No patent data available for this compound.