CID 157143

Mulberrofuran c

Structural Information

Molecular Formula
C34H28O9
SMILES
CC1=C[C@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C=C4O)C5=CC6=C(O5)C=C(C=C6)O)O
InChI
InChI=1S/C34H28O9/c1-16-8-24(22-6-4-19(35)13-26(22)38)32(34(42)23-7-5-20(36)14-27(23)39)25(9-16)33-28(40)10-18(11-29(33)41)30-12-17-2-3-21(37)15-31(17)43-30/h2-7,9-15,24-25,32,35-41H,8H2,1H3/t24-,25+,32-/m0/s1
InChIKey
WTGKDESIYCVAOP-UNTHUGQZSA-N
Compound name
[(1S,2R,6R)-2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-(2,4-dihydroxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

38
Patents

580.17334 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.18062 244.4
[M+Na]+ 603.16256 259.6
[M+NH4]+ 598.20716 247.8
[M+K]+ 619.13650 256.0
[M-H]- 579.16606 252.7
[M+Na-2H]- 601.14801 249.2
[M]+ 580.17279 248.9
[M]- 580.17389 248.9
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