CID 163048285

1-[(3s,8s,9s,10r,13s,14s,17s)-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-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
C39H62O15
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)CC[C@@H]7C(=O)C)C)C)CO)O)O)O
InChI
InChI=1S/C39H62O15/c1-16(41)22-8-9-23-21-7-6-19-14-20(10-12-38(19,4)24(21)11-13-39(22,23)5)51-37-34(54-36-31(47)29(45)27(43)18(3)50-36)32(48)33(25(15-40)52-37)53-35-30(46)28(44)26(42)17(2)49-35/h6,17-18,20-37,40,42-48H,7-15H2,1-5H3/t17-,18-,20-,21-,22+,23-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38-,39+/m0/s1
InChIKey
NDEUIBHHZWDISF-REJRBWNSSA-N
Compound name
1-[(3S,8S,9S,10R,13S,14S,17S)-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-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

770.4089 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.41618 272.6
[M+Na]+ 793.39812 273.5
[M-H]- 769.40162 267.2
[M+NH4]+ 788.44272 272.6
[M+K]+ 809.37206 273.4
[M+H-H2O]+ 753.40616 265.3
[M+HCOO]- 815.40710 273.9
[M+CH3COO]- 829.42275 277.1
[M+Na-2H]- 791.38357 294.5
[M]+ 770.40835 275.6
[M]- 770.40945 275.6
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.