CID 129909035

Marstenacisside b6

Structural Information

Molecular Formula
C59H88O24
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[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)C9=CC=CC=C9
InChI
InChI=1S/C59H88O24/c1-10-26(2)52(69)83-51-49(79-53(70)30-14-12-11-13-15-30)39-34(59(71)21-19-33(27(3)62)58(51,59)7)17-16-31-22-32(18-20-57(31,39)6)76-38-23-35(72-8)46(28(4)74-38)80-56-45(68)50(73-9)47(29(5)75-56)81-55-44(67)42(65)48(37(25-61)78-55)82-54-43(66)41(64)40(63)36(24-60)77-54/h10-15,28-29,31-51,54-56,60-61,63-68,71H,16-25H2,1-9H3/b26-10+/t28?,29?,31-,32-,33+,34+,35+,36?,37?,38-,39+,40+,41-,42+,43?,44?,45?,46+,47+,48+,49-,50+,51+,54-,55-,56-,57-,58-,59-/m0/s1
InChIKey
FPYWPQSVNYJFGW-HOAQVTFUSA-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] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1180.5665 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1181.5738 342.3
[M+Na]+ 1203.5557 342.9
[M-H]- 1179.5592 342.7
[M+NH4]+ 1198.6003 343.3
[M+K]+ 1219.5297 338.2
[M+H-H2O]+ 1163.5638 336.5
[M+HCOO]- 1225.5647 342.9
[M+CH3COO]- 1239.5804 344.3
[M+Na-2H]- 1201.5412 368.2
[M]+ 1180.5660 350.4
[M]- 1180.5670 350.4
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.