CID 78157240

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

Structural Information

Molecular Formula
C42H72O14
SMILES
CC(CC(C(C(C)(C)O)O)O)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
InChI
InChI=1S/C42H72O14/c1-20(17-24(44)35(51)39(4,5)52)21-13-14-42(8)27-11-9-22-23(40(27,6)15-16-41(21,42)7)10-12-28(38(22,2)3)56-37-34(50)32(48)30(46)26(55-37)19-53-36-33(49)31(47)29(45)25(18-43)54-36/h9,20-21,23-37,43-52H,10-19H2,1-8H3
InChIKey
MKORKSXRXHAVFX-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[4,4,9,13,14-pentamethyl-17-(4,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

800.4922 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.49948 268.9
[M+Na]+ 823.48142 267.2
[M+NH4]+ 818.52602 267.9
[M+K]+ 839.45536 272.7
[M-H]- 799.48492 261.6
[M+Na-2H]- 821.46687 282.1
[M]+ 800.49165 266.4
[M]- 800.49275 266.4
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.