CID 129909476

Marstenacisside a1

Structural Information

Molecular Formula
C48H76O19
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)O)O)OC)O)OC)C)[C@@]7([C@]1([C@H](CC7)C(=O)C)C)O)OC(=O)C
InChI
InChI=1S/C48H76O19/c1-11-21(2)43(56)67-42-40(62-25(6)51)33-29(48(57)17-15-28(22(3)50)47(42,48)8)13-12-26-18-27(14-16-46(26,33)7)63-32-19-30(58-9)38(23(4)60-32)65-45-37(55)41(59-10)39(24(5)61-45)66-44-36(54)35(53)34(52)31(20-49)64-44/h11,23-24,26-42,44-45,49,52-55,57H,12-20H2,1-10H3/b21-11+/t23?,24?,26-,27-,28+,29+,30+,31?,32-,33+,34+,35-,36?,37?,38+,39+,40-,41+,42+,44-,45-,46-,47-,48-/m0/s1
InChIKey
WNVNZMKEBHPRFB-WWTMIHIASA-N
Compound name
[(3S,5S,8R,9S,10S,11S,12S,13S,14S,17S)-17-acetyl-11-acetyloxy-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-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

956.4981 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 957.50538 304.7
[M+Na]+ 979.48732 304.1
[M-H]- 955.49082 303.1
[M+NH4]+ 974.53192 304.8
[M+K]+ 995.46126 299.3
[M+H-H2O]+ 939.49536 296.8
[M+HCOO]- 1001.4963 305.4
[M+CH3COO]- 1015.5120 307.8
[M+Na-2H]- 977.47277 328.6
[M]+ 956.49755 309.9
[M]- 956.49865 309.9
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.