CID 162665557

Ganoweberianone a

Structural Information

Molecular Formula
C60H88O10
SMILES
C[C@H](CC[C@@H]([C@@](C)(CO)O)OC(=O)[C@@H](C)CC(=O)C[C@@H](C)[C@H]1C[C@H]([C@@]2([C@@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)[C@H]5CC[C@@]6([C@@]5(CC=C7C6=CC[C@@H]8[C@@]7(CCC(=O)C8(C)C)C)C)C
InChI
InChI=1S/C60H88O10/c1-33(37-19-25-57(11)39-16-17-43-52(4,5)45(65)21-23-54(43,8)38(39)20-26-56(37,57)10)15-18-48(59(13,69)32-61)70-51(68)35(3)28-36(62)27-34(2)40-29-47(67)60(14)50-41(63)30-44-53(6,7)46(66)22-24-55(44,9)49(50)42(64)31-58(40,60)12/h16,20,33-35,37,40,43-44,47-48,61,67,69H,15,17-19,21-32H2,1-14H3/t33-,34-,35+,37-,40-,43+,44+,47-,48+,54-,55+,56-,57+,58-,59-,60+/m1/s1
InChIKey
KOHPJQAINZLZJM-ADOIXGOQSA-N
Compound name
[(2R,3S,6R)-1,2-dihydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl] (2S,6R)-6-[(5R,10S,13R,14R,15R,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

968.63776 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 969.64504 333.3
[M+Na]+ 991.62698 339.2
[M-H]- 967.63048 337.8
[M+NH4]+ 986.67158 336.0
[M+K]+ 1007.6009 323.7
[M+H-H2O]+ 951.63502 317.8
[M+HCOO]- 1013.6360 336.0
[M+CH3COO]- 1027.6516 337.4
[M+Na-2H]- 989.61243 348.2
[M]+ 968.63721 349.9
[M]- 968.63831 349.9
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

No patent data available for this compound.