CID 11072819

1-[(3s,8s,9s,10r,13s,14s,16s,17r)-3-[(2r,3r,4s,5s,6r)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]ethanone

Structural Information

Molecular Formula
C40H64O16
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@]7([C@H]([C@@H]6CC=C5C4)C[C@@H]([C@@H]7C(=O)C)OC)C)C)CO)O)O)O
InChI
InChI=1S/C40H64O16/c1-16(42)26-24(50-6)14-23-21-8-7-19-13-20(9-11-39(19,4)22(21)10-12-40(23,26)5)53-38-35(56-37-32(48)30(46)28(44)18(3)52-37)33(49)34(25(15-41)54-38)55-36-31(47)29(45)27(43)17(2)51-36/h7,17-18,20-38,41,43-49H,8-15H2,1-6H3/t17-,18-,20-,21+,22-,23-,24-,25+,26-,27-,28-,29+,30+,31+,32+,33-,34+,35+,36-,37-,38+,39-,40-/m0/s1
InChIKey
OVNISBFHKJPJTA-BXPTVIORSA-N
Compound name
1-[(3S,8S,9S,10R,13S,14S,16S,17R)-3-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-16-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

800.41943 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.42671 277.2
[M+Na]+ 823.40865 278.3
[M-H]- 799.41215 272.1
[M+NH4]+ 818.45325 277.3
[M+K]+ 839.38259 277.5
[M+H-H2O]+ 783.41669 270.5
[M+HCOO]- 845.41763 278.4
[M+CH3COO]- 859.43328 281.5
[M+Na-2H]- 821.39410 299.5
[M]+ 800.41888 280.0
[M]- 800.41998 280.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.