CID 129908907

Marstenacisside b9

Structural Information

Molecular Formula
C57H90O25
SMILES
C/C=C(\C)/C(=O)O[C@H]1[C@@H]2[C@]3(CC[C@@H](C[C@@H]3CC[C@]2([C@]4(CC[C@@H]([C@]4([C@@H]1OC(=O)/C(=C/C)/C)C)C(=O)C)O)O)O[C@H]5C[C@H]([C@@H](C(O5)C)O[C@H]6C([C@H]([C@@H](C(O6)C)O[C@H]7C([C@H]([C@@H](C(O7)CO)O[C@H]8C([C@H]([C@@H](C(O8)CO)O)O)O)O)O)OC)O)OC)C
InChI
InChI=1S/C57H90O25/c1-12-24(3)49(67)78-46-47-54(8)17-15-30(20-29(54)14-18-56(47,69)57(70)19-16-31(26(5)60)55(57,9)48(46)82-50(68)25(4)13-2)75-35-21-32(71-10)42(27(6)73-35)79-53-41(66)45(72-11)43(28(7)74-53)80-52-40(65)38(63)44(34(23-59)77-52)81-51-39(64)37(62)36(61)33(22-58)76-51/h12-13,27-48,51-53,58-59,61-66,69-70H,14-23H2,1-11H3/b24-12+,25-13+/t27?,28?,29-,30-,31+,32+,33?,34?,35-,36+,37-,38+,39?,40?,41?,42+,43+,44+,45+,46-,47+,48+,51-,52-,53-,54-,55-,56-,57+/m0/s1
InChIKey
OTVUUVZPQBCHBI-VQWCLMIGSA-N
Compound name
[(3S,5S,8S,9S,10S,11S,12S,13S,14R,17S)-17-acetyl-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14-dihydroxy-10,13-dimethyl-12-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1174.5771 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1175.5844 337.4
[M+Na]+ 1197.5663 336.3
[M-H]- 1173.5698 338.1
[M+NH4]+ 1192.6109 337.8
[M+K]+ 1213.5403 331.3
[M+H-H2O]+ 1157.5744 332.6
[M+HCOO]- 1219.5753 337.5
[M+CH3COO]- 1233.5910 339.1
[M+Na-2H]- 1195.5518 364.3
[M]+ 1174.5766 341.3
[M]- 1174.5776 341.3
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.