CID 129909422

[(3s,8r,9s,10r,11s,12s,13s,14s,17s)-17-acetyl-14-hydroxy-3-[(2r,4r,5r)-5-[(2s,4r,5r)-3-hydroxy-4-methoxy-6-methyl-5-[(2s,4s,5s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-[(e)-2-methylbut-2-enoyl]oxy-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] benzoate

Structural Information

Molecular Formula
C53H76O19
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(O4)C)O[C@H]5C([C@H]([C@@H](C(O5)C)O[C@H]6C([C@H]([C@@H](C(O6)CO)O)O)O)OC)O)OC)C)[C@@]7([C@]1([C@H](CC7)C(=O)C)C)O)OC(=O)C8=CC=CC=C8
InChI
InChI=1S/C53H76O19/c1-10-25(2)47(60)72-46-44(69-48(61)29-14-12-11-13-15-29)37-33(53(62)21-19-32(26(3)55)52(46,53)7)17-16-30-22-31(18-20-51(30,37)6)67-36-23-34(63-8)42(27(4)65-36)70-50-41(59)45(64-9)43(28(5)66-50)71-49-40(58)39(57)38(56)35(24-54)68-49/h10-16,27-28,31-46,49-50,54,56-59,62H,17-24H2,1-9H3/b25-10+/t27?,28?,31-,32+,33+,34+,35?,36-,37+,38+,39-,40?,41?,42+,43+,44-,45+,46+,49-,50-,51-,52-,53-/m0/s1
InChIKey
ZMAUYXFCBHOELI-ZXZIWMCISA-N
Compound name
[(3S,8R,9S,10R,11S,12S,13S,14S,17S)-17-acetyl-14-hydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1016.4981 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1017.5054 316.7
[M+Na]+ 1039.4873 318.2
[M-H]- 1015.4908 316.8
[M+NH4]+ 1034.5319 318.0
[M+K]+ 1055.4613 311.8
[M+H-H2O]+ 999.49536 307.3
[M+HCOO]- 1061.4963 318.2
[M+CH3COO]- 1075.5120 320.3
[M+Na-2H]- 1037.4728 340.4
[M]+ 1016.4976 328.0
[M]- 1016.4986 328.0
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.