CID 484751

Caraphenol a

Structural Information

Molecular Formula
C42H28O9
SMILES
C1=CC(=CC=C1[C@@H]2[C@H]3C4=C5[C@H]([C@@H](OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=C8C(=CC(=C7)O)OC(=C8C9=C3C(=CC(=C9)O)O2)C1=CC=C(C=C1)O)O
InChI
InChI=1S/C42H28O9/c43-22-7-1-19(2-8-22)40-37-28-13-25(46)17-32-35(28)39(42(50-32)21-5-11-24(45)12-6-21)30-15-27(48)18-33-36(30)38(29-14-26(47)16-31(49-40)34(29)37)41(51-33)20-3-9-23(44)10-4-20/h1-18,37-38,40-41,43-48H/t37-,38+,40+,41-/m1/s1
InChIKey
ULEJGXIKBFHUOY-PIQPXYRBSA-N
Compound name
(10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),2,5,7,9(27),13,15,17(26),21,23-decaene-7,15,23-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

22
Patents

676.17334 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.18062 253.1
[M+Na]+ 699.16256 240.2
[M-H]- 675.16606 246.8
[M+NH4]+ 694.20716 246.8
[M+K]+ 715.13650 243.5
[M+H-H2O]+ 659.17060 238.8
[M+HCOO]- 721.17154 246.3
[M+CH3COO]- 735.18719 245.7
[M+Na-2H]- 697.14801 244.1
[M]+ 676.17279 246.3
[M]- 676.17389 246.3
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