CID 129909102

Marstenacisside b5

Structural Information

Molecular Formula
C57H90O24
SMILES
C/C=C(\C)/C(=O)O[C@H]1[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[C@H]7C([C@H]([C@@H](C(O7)CO)O)O)O)O)O)OC)O)OC)C)[C@]8(CC[C@@H]([C@]8([C@@H]1OC(=O)/C(=C/C)/C)C)C(=O)C)O
InChI
InChI=1S/C57H90O24/c1-12-24(3)50(67)77-47-37-32(57(69)19-17-31(26(5)60)56(57,9)49(47)81-51(68)25(4)13-2)15-14-29-20-30(16-18-55(29,37)8)74-36-21-33(70-10)44(27(6)72-36)78-54-43(66)48(71-11)45(28(7)73-54)79-53-42(65)40(63)46(35(23-59)76-53)80-52-41(64)39(62)38(61)34(22-58)75-52/h12-13,27-49,52-54,58-59,61-66,69H,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+,49+,52-,53-,54-,55-,56-,57-/m0/s1
InChIKey
HWVOIONZOHHCCC-DOZADCPBSA-N
Compound name
[(3S,5S,8R,9S,10S,11S,12S,13S,14S,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-14-hydroxy-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] (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1158.5822 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1159.5895 337.0
[M+Na]+ 1181.5714 335.7
[M-H]- 1157.5749 337.2
[M+NH4]+ 1176.6160 337.4
[M+K]+ 1197.5454 331.7
[M+H-H2O]+ 1141.5795 332.0
[M+HCOO]- 1203.5804 337.1
[M+CH3COO]- 1217.5961 338.7
[M+Na-2H]- 1179.5569 363.9
[M]+ 1158.5817 342.1
[M]- 1158.5827 342.1
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.