CID 134816314

[(3s,8r,9s,10r,11s,12s,13s,14s,17s)-11-acetoxy-17-acetyl-3-[(2r,4r,5s,6r)-5-[(2s,3r,4r,5r,6r)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (e)-2-methylbut-2-enoate

Structural Information

Molecular Formula
C41H62O14
SMILES
C/C=C(\C)/C(=O)O[C@@H]1[C@H]([C@H]2[C@@H](CC=C3[C@@]2(CC[C@@H](C3)O[C@H]4C[C@H]([C@@H]([C@H](O4)C)O[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)C)O)OC)O)O)C)[C@@]6([C@]1([C@H](CC6)C(=O)C)C)O)OC(=O)C
InChI
InChI=1S/C41H62O14/c1-10-19(2)37(47)55-36-34(52-23(6)43)30-27(41(48)16-14-26(20(3)42)40(36,41)8)12-11-24-17-25(13-15-39(24,30)7)53-29-18-28(44)33(22(5)50-29)54-38-32(46)35(49-9)31(45)21(4)51-38/h10-11,21-22,25-36,38,44-46,48H,12-18H2,1-9H3/b19-10+/t21-,22-,25+,26-,27-,28-,29+,30-,31-,32-,33-,34+,35-,36-,38+,39+,40+,41+/m1/s1
InChIKey
DJAXDAXEPXGZBQ-OEKXLBJFSA-N
Compound name
[(3S,8R,9S,10R,11S,12S,13S,14S,17S)-17-acetyl-11-acetyloxy-3-[(2R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

778.41394 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.42122 272.6
[M+Na]+ 801.40316 274.0
[M-H]- 777.40666 271.3
[M+NH4]+ 796.44776 273.4
[M+K]+ 817.37710 267.6
[M+H-H2O]+ 761.41120 261.6
[M+HCOO]- 823.41214 274.7
[M+CH3COO]- 837.42779 277.9
[M+Na-2H]- 799.38861 294.6
[M]+ 778.41339 281.0
[M]- 778.41449 281.0
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.