CID 129909055

Marstenacisside b7

Structural Information

Molecular Formula
C59H86O24
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)C9=CC=CC=C9
InChI
InChI=1S/C59H86O24/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/h10-16,28-29,32-51,54-56,60-61,63-68,71H,17-25H2,1-9H3/b26-10+/t28?,29?,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
NUILMMGCVOBTON-SJJBQGSUSA-N
Compound name
[(3S,8R,9S,10R,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-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1178.5509 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1179.5582 340.8
[M+Na]+ 1201.5401 341.9
[M-H]- 1177.5436 341.7
[M+NH4]+ 1196.5847 342.2
[M+K]+ 1217.5141 336.8
[M+H-H2O]+ 1161.5482 335.0
[M+HCOO]- 1223.5491 341.8
[M+CH3COO]- 1237.5648 343.2
[M+Na-2H]- 1199.5256 366.8
[M]+ 1178.5504 350.3
[M]- 1178.5514 350.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.