CID 135412596

Conocurvone

Structural Information

Molecular Formula
C60H56O11
SMILES
CC(=CCC[C@@]1(C=CC2=C(O1)C=CC3=C2C(=O)C(=C(C3=O)C4=C(C(=O)C5=C(C4=O)C=CC6=C5C=C[C@@](O6)(C)CCC=C(C)C)O)C7=C(C(=O)C8=C(C7=O)C=CC9=C8C=C[C@@](O9)(C)CCC=C(C)C)O)C)C
InChI
InChI=1S/C60H56O11/c1-31(2)13-10-25-58(7)28-22-34-40(69-58)19-16-37-43(34)53(64)47(49-52(63)39-18-21-42-36(45(39)55(66)57(49)68)24-30-60(9,71-42)27-12-15-33(5)6)46(50(37)61)48-51(62)38-17-20-41-35(44(38)54(65)56(48)67)23-29-59(8,70-41)26-11-14-32(3)4/h13-24,28-30,67-68H,10-12,25-27H2,1-9H3/t58-,59-,60-/m1/s1
InChIKey
IJDNMADFCZSLQD-UPMPAGDASA-N
Compound name
(3R)-8,9-bis[(3R)-9-hydroxy-3-methyl-3-(4-methylpent-3-enyl)-7,10-dioxobenzo[f]chromen-8-yl]-3-methyl-3-(4-methylpent-3-enyl)benzo[f]chromene-7,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

75
Patents

952.38226 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 953.38954 296.6
[M+Na]+ 975.37148 304.8
[M-H]- 951.37498 299.8
[M+NH4]+ 970.41608 301.4
[M+K]+ 991.34542 289.3
[M+H-H2O]+ 935.37952 288.8
[M+HCOO]- 997.38046 302.1
[M+CH3COO]- 1011.3961 304.5
[M+Na-2H]- 973.35693 321.5
[M]+ 952.38171 327.8
[M]- 952.38281 327.8
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