CID 129909236

Marstenacisside b3

Structural Information

Molecular Formula
C54H84O24
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[C@H]7C([C@H]([C@@H](C(O7)CO)O)O)O)O)O)OC)O)OC)C)[C@@]8([C@]1([C@H](CC8)C(=O)C)C)O)OC(=O)C
InChI
InChI=1S/C54H84O24/c1-11-22(2)48(65)78-47-45(71-26(6)58)35-30(54(66)17-15-29(23(3)57)53(47,54)8)13-12-27-18-28(14-16-52(27,35)7)72-34-19-31(67-9)42(24(4)69-34)75-51-41(64)46(68-10)43(25(5)70-51)76-50-40(63)38(61)44(33(21-56)74-50)77-49-39(62)37(60)36(59)32(20-55)73-49/h11-12,24-25,28-47,49-51,55-56,59-64,66H,13-21H2,1-10H3/b22-11+/t24?,25?,28-,29+,30+,31+,32?,33?,34-,35+,36+,37-,38+,39?,40?,41?,42+,43+,44+,45-,46+,47+,49-,50-,51-,52-,53-,54-/m0/s1
InChIKey
UCHPDMNANIALDL-VWCOZHDMSA-N
Compound name
[(3S,8R,9S,10R,11S,12S,13S,14S,17S)-17-acetyl-11-acetyloxy-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-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

1116.5353 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1117.5426 328.7
[M+Na]+ 1139.5245 328.2
[M-H]- 1115.5280 328.4
[M+NH4]+ 1134.5691 329.3
[M+K]+ 1155.4985 324.2
[M+H-H2O]+ 1099.5326 324.4
[M+HCOO]- 1161.5335 329.2
[M+CH3COO]- 1175.5492 331.0
[M+Na-2H]- 1137.5100 354.9
[M]+ 1116.5348 333.7
[M]- 1116.5358 333.7
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.