CID 93049

336 n

Structural Information

Molecular Formula
C43H66O15
SMILES
CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CC(C7C8=CC(=O)OC8)OC(=O)C)O)C)C)C)C)O)O
InChI
InChI=1S/C43H66O15/c1-20-38(49)29(45)15-35(52-20)57-40-22(3)54-36(17-31(40)47)58-39-21(2)53-34(16-30(39)46)56-26-9-11-41(5)25(14-26)7-8-28-27(41)10-12-42(6)37(24-13-33(48)51-19-24)32(55-23(4)44)18-43(28,42)50/h13,20-22,25-32,34-40,45-47,49-50H,7-12,14-19H2,1-6H3
InChIKey
NEBPBFLVSYFRQE-UHFFFAOYSA-N
Compound name
[3-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

2
Patents

822.4402 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.44748 280.5
[M+Na]+ 845.42942 278.3
[M+NH4]+ 840.47402 278.8
[M+K]+ 861.40336 285.9
[M-H]- 821.43292 272.8
[M+Na-2H]- 843.41487 292.6
[M]+ 822.43965 277.5
[M]- 822.44075 277.5
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