CID 21592352

Chembl462968

Structural Information

Molecular Formula
C32H30O7
SMILES
C1C[C@@H]2C[C@H](C[C@@](O2)(/C=C/C3=CC=CC=C3)O)C4=C(C=C(C5=C4O[C@H](CC5=O)C6=CC=CC=C6)O)OC(=O)C1
InChI
InChI=1S/C32H30O7/c33-24-17-26(21-10-5-2-6-11-21)38-31-29-22-16-23(12-7-13-28(35)37-27(29)18-25(34)30(24)31)39-32(36,19-22)15-14-20-8-3-1-4-9-20/h1-6,8-11,14-15,18,22-23,26,34,36H,7,12-13,16-17,19H2/b15-14+/t22-,23-,26-,32+/m1/s1
InChIKey
OBHPJLGLCYCFQD-WBXZICPGSA-N
Compound name
(1R,5R,17R,19R)-9,19-dihydroxy-5-phenyl-19-[(E)-2-phenylethenyl]-4,12,18-trioxatetracyclo[15.3.1.02,11.03,8]henicosa-2(11),3(8),9-triene-7,13-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

526.19916 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.20644 224.9
[M+Na]+ 549.18838 228.7
[M-H]- 525.19188 230.6
[M+NH4]+ 544.23298 226.7
[M+K]+ 565.16232 227.4
[M+H-H2O]+ 509.19642 216.1
[M+HCOO]- 571.19736 227.7
[M+CH3COO]- 585.21301 228.8
[M+Na-2H]- 547.17383 225.1
[M]+ 526.19861 219.5
[M]- 526.19971 219.5
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.