CID 495296

Mulberrofuran k

Structural Information

Molecular Formula
C39H32O8
SMILES
CC1=CC2C3C(C1)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C9C(=C(C=C8)O)C=CC(O9)(C)C
InChI
InChI=1S/C39H32O8/c1-19-12-26-24-7-6-23(41)18-33(24)45-39(28-8-9-29(42)25-10-11-38(2,3)47-37(25)28)36(26)27(13-19)35-30(43)14-21(16-34(35)46-39)31-15-20-4-5-22(40)17-32(20)44-31/h4-11,13-18,26-27,36,40-43H,12H2,1-3H3
InChIKey
GOBAQYCCUYZMJY-UHFFFAOYSA-N
Compound name
17-(6-hydroxy-1-benzofuran-2-yl)-1-(5-hydroxy-2,2-dimethylchromen-8-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

628.2097 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.21698 247.0
[M+Na]+ 651.19892 255.3
[M-H]- 627.20242 258.6
[M+NH4]+ 646.24352 251.2
[M+K]+ 667.17286 255.4
[M+H-H2O]+ 611.20696 232.0
[M+HCOO]- 673.20790 246.2
[M+CH3COO]- 687.22355 251.4
[M+Na-2H]- 649.18437 246.9
[M]+ 628.20915 251.9
[M]- 628.21025 251.9
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.