CID 353060

Prunus inhibitor a

Structural Information

Molecular Formula
C30H24O10
SMILES
C1C([C@H](OC2=C1C(=CC3=C2C4[C@@H](C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)O)C7=CC=C(C=C7)O)O
InChI
InChI=1S/C30H24O10/c31-15-5-1-13(2-6-15)27-21(36)11-18-19(34)12-23-25(28(18)38-27)26-24-20(35)9-17(33)10-22(24)39-30(40-23,29(26)37)14-3-7-16(32)8-4-14/h1-10,12,21,26-27,29,31-37H,11H2/t21?,26?,27-,29+,30?/m1/s1
InChIKey
LQRHGTVFFPMWCG-OYZJZIGRSA-N
Compound name
(5R,21S)-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

17
Patents

544.13696 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.14424 226.0
[M+Na]+ 567.12618 232.1
[M-H]- 543.12968 231.3
[M+NH4]+ 562.17078 228.1
[M+K]+ 583.10012 232.7
[M+H-H2O]+ 527.13422 213.9
[M+HCOO]- 589.13516 224.1
[M+CH3COO]- 603.15081 230.0
[M+Na-2H]- 565.11163 229.2
[M]+ 544.13641 227.0
[M]- 544.13751 227.0
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.