CID 129908695

Marstenacisside a7

Structural Information

Molecular Formula
C53H78O19
SMILES
C/C=C(\C)/C(=O)O[C@@H]1[C@H]([C@H]2[C@@H](CC[C@@H]3[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/C53H78O19/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/h10-15,27-28,30-46,49-50,54,56-59,62H,16-24H2,1-9H3/b25-10+/t27?,28?,30-,31-,32+,33+,34+,35?,36-,37+,38+,39-,40?,41?,42+,43+,44-,45+,46+,49-,50-,51-,52-,53-/m0/s1
InChIKey
YYXOQMYTDCCIGD-DJVIDQJOSA-N
Compound name
[(3S,5S,8R,9S,10S,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-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1018.51373 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1019.5210 318.5
[M+Na]+ 1041.5029 319.4
[M-H]- 1017.5065 318.1
[M+NH4]+ 1036.5476 319.4
[M+K]+ 1057.4769 313.5
[M+H-H2O]+ 1001.5110 309.1
[M+HCOO]- 1063.5119 319.6
[M+CH3COO]- 1077.5276 321.7
[M+Na-2H]- 1039.4884 342.2
[M]+ 1018.5132 328.3
[M]- 1018.5143 328.3
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.