CID 91545

Ns00009225

Structural Information

Molecular Formula
C43H66O15
SMILES
CC1C(C(CC(O1)OC2C(OC(CC2O)OCC3CC(CC(O3)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)O)C)OC(=O)C)O
InChI
InChI=1S/C43H66O15/c1-21-39(49)33(55-23(3)44)18-38(53-21)58-40-22(2)54-36(17-32(40)46)52-20-28-14-26(45)15-37(57-28)56-27-8-10-41(4)25(13-27)6-7-30-31(41)16-34(47)42(5)29(9-11-43(30,42)50)24-12-35(48)51-19-24/h12,21-22,25-34,36-40,45-47,49-50H,6-11,13-20H2,1-5H3
InChIKey
KIOXJNPWRPISHM-UHFFFAOYSA-N
Compound name
[6-[6-[[6-[[12,14-dihydroxy-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-3-yl]oxy]-4-hydroxyoxan-2-yl]methoxy]-4-hydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-2-methyloxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

822.4402 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.447476 286.9
[M+Na]+ 845.429418 286.9
[M-H]- 821.432924 283.4
[M+NH4]+ 840.474023 287.1
[M+K]+ 861.403358 289.8
[M+H-H2O]+ 805.437460 279.5
[M+HCOO]- 867.438401 287.9
[M+CH3COO]- 881.454051 290.7
[M+Na-2H]- 843.414866 304.9
[M]+ 822.43965142 289.3
[M]- 822.44074858 289.3
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.