CID 72426

Daphnodorin a

Structural Information

Molecular Formula
C30H22O9
SMILES
C1CC2=C(C3=C(C=C2O)OC(=C3C(=O)C4=C(C=C(C=C4O)O)O)C5=CC=C(C=C5)O)O[C@@H]1C6=CC=C(C=C6)O
InChI
InChI=1S/C30H22O9/c31-16-5-1-14(2-6-16)23-10-9-19-20(34)13-24-26(30(19)38-23)27(29(39-24)15-3-7-17(32)8-4-15)28(37)25-21(35)11-18(33)12-22(25)36/h1-8,11-13,23,31-36H,9-10H2/t23-/m0/s1
InChIKey
SFIBBWQCUADULX-QHCPKHFHSA-N
Compound name
[(2S)-5-hydroxy-2,8-bis(4-hydroxyphenyl)-3,4-dihydro-2H-furo[2,3-h]chromen-9-yl]-(2,4,6-trihydroxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

120
Patents

526.1264 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.13368 222.0
[M+Na]+ 549.11562 228.9
[M-H]- 525.11912 232.1
[M+NH4]+ 544.16022 224.1
[M+K]+ 565.08956 227.2
[M+H-H2O]+ 509.12366 212.7
[M+HCOO]- 571.12460 230.8
[M+CH3COO]- 585.14025 228.5
[M+Na-2H]- 547.10107 220.0
[M]+ 526.12585 224.5
[M]- 526.12695 224.5
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.