CID 162869142

(3s,6r,8s,9r,10r,13r,14s,15r,16r,17r)-17-[(e,2r,5r)-5-[[(2r,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylhept-3-en-2-yl]-3-[(2s,3r,4s,5r)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol

Structural Information

Molecular Formula
C39H64O14
SMILES
C[C@H](/C=C/[C@H](CO[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)C(C)C)[C@H]2[C@H]([C@@H]([C@@H]3[C@@]2(CC[C@H]4[C@]3(C[C@H](C5=C[C@H](CC[C@]45C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)OC)O)O)C)O)O
InChI
InChI=1S/C39H64O14/c1-18(2)20(16-50-35-32(47)29(44)25(15-40)53-35)8-7-19(3)27-30(45)31(46)34-38(27,5)12-10-26-37(4)11-9-21(13-22(37)23(41)14-39(26,34)48)52-36-33(49-6)28(43)24(42)17-51-36/h7-8,13,18-21,23-36,40-48H,9-12,14-17H2,1-6H3/b8-7+/t19-,20-,21+,23-,24-,25+,26-,27+,28+,29+,30-,31+,32-,33-,34-,35-,36+,37+,38-,39+/m1/s1
InChIKey
HIIDIXVSFQSSFA-WZXKBYHUSA-N
Compound name
(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(E,2R,5R)-5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylhept-3-en-2-yl]-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

756.4296 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.43688 266.6
[M+Na]+ 779.41882 268.6
[M-H]- 755.42232 264.7
[M+NH4]+ 774.46342 267.6
[M+K]+ 795.39276 269.6
[M+H-H2O]+ 739.42686 256.0
[M+HCOO]- 801.42780 268.8
[M+CH3COO]- 815.44345 272.1
[M+Na-2H]- 777.40427 285.1
[M]+ 756.42905 271.5
[M]- 756.43015 271.5
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.