CID 73744219

2-methyl-6-[4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-17-yl]heptane-2,3,4,5-tetrol

Structural Information

Molecular Formula
C42H72O15
SMILES
CC(C1CCC2(C1(CCC3(C2CC=C4C3CCC(C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)C)C)C(C(C(C(C)(C)O)O)O)O
InChI
InChI=1S/C42H72O15/c1-19(27(44)32(49)35(52)39(4,5)53)20-13-14-42(8)25-11-9-21-22(40(25,6)15-16-41(20,42)7)10-12-26(38(21,2)3)57-37-34(51)31(48)29(46)24(56-37)18-54-36-33(50)30(47)28(45)23(17-43)55-36/h9,19-20,22-37,43-53H,10-18H2,1-8H3
InChIKey
WBYJYPOPDKQBQJ-UHFFFAOYSA-N
Compound name
2-methyl-6-[4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-2,3,4,5-tetrol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

816.4871 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.49438 275.9
[M+Na]+ 839.47632 278.1
[M-H]- 815.47982 274.3
[M+NH4]+ 834.52092 276.9
[M+K]+ 855.45026 273.3
[M+H-H2O]+ 799.48436 264.9
[M+HCOO]- 861.48530 278.0
[M+CH3COO]- 875.50095 281.0
[M+Na-2H]- 837.46177 299.2
[M]+ 816.48655 282.9
[M]- 816.48765 282.9
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.