CID 162657740

Chembl4758851

Structural Information

Molecular Formula
C60H90O10
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(CC[C@H](C4(C)C)O)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/C60H90O10/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/h16,20,33-35,37,40,43-44,46-48,61,66-67,69H,15,17-19,21-32H2,1-14H3/t33-,34-,35+,37-,40-,43+,44+,46-,47-,48+,54-,55+,56-,57+,58-,59-,60+/m1/s1
InChIKey
FMWIOTHCGLQGCW-DXAUTATPSA-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-[(3R,5R,10S,13R,14R,15R,17R)-3,15-dihydroxy-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

970.6534 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 971.66068 335.4
[M+Na]+ 993.64262 341.3
[M-H]- 969.64612 339.6
[M+NH4]+ 988.68722 338.1
[M+K]+ 1009.6166 326.4
[M+H-H2O]+ 953.65066 319.7
[M+HCOO]- 1015.6516 337.9
[M+CH3COO]- 1029.6673 339.4
[M+Na-2H]- 991.62807 350.3
[M]+ 970.65285 351.8
[M]- 970.65395 351.8
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

No patent data available for this compound.