CID 129909057

Marstenacisside a6

Structural Information

Molecular Formula
C51H78O19
SMILES
C/C=C(\C)/C(=O)O[C@H]1[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)O)O)OC)O)OC)C)[C@]7(CC[C@@H]([C@]7([C@@H]1OC(=O)/C(=C/C)/C)C)C(=O)C)O
InChI
InChI=1S/C51H78O19/c1-12-23(3)45(58)67-42-35-31(51(60)19-17-30(25(5)53)50(51,9)44(42)70-46(59)24(4)13-2)15-14-28-20-29(16-18-49(28,35)8)65-34-21-32(61-10)40(26(6)63-34)68-48-39(57)43(62-11)41(27(7)64-48)69-47-38(56)37(55)36(54)33(22-52)66-47/h12-14,26-27,29-44,47-48,52,54-57,60H,15-22H2,1-11H3/b23-12+,24-13+/t26?,27?,29-,30+,31+,32+,33?,34-,35+,36+,37-,38?,39?,40+,41+,42-,43+,44+,47-,48-,49-,50-,51-/m0/s1
InChIKey
QVVSBZHNAZTRRS-KQWGOYHLSA-N
Compound name
[(3S,8R,9S,10R,11S,12S,13S,14S,17S)-17-acetyl-14-hydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-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] (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

994.51373 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 995.52101 309.8
[M+Na]+ 1017.5029 309.7
[M-H]- 993.50645 309.8
[M+NH4]+ 1012.5476 310.5
[M+K]+ 1033.4769 303.8
[M+H-H2O]+ 977.51099 301.4
[M+HCOO]- 1039.5119 310.9
[M+CH3COO]- 1053.5276 313.2
[M+Na-2H]- 1015.4884 334.8
[M]+ 994.51318 318.4
[M]- 994.51428 318.4
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.