CID 129909477

Marstenacisside a2

Structural Information

Molecular Formula
C48H74O19
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)O)O)OC)O)OC)C)[C@@]7([C@]1([C@H](CC7)C(=O)C)C)O)OC(=O)C
InChI
InChI=1S/C48H74O19/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/h11-12,23-24,27-42,44-45,49,52-55,57H,13-20H2,1-10H3/b21-11+/t23?,24?,27-,28+,29+,30+,31?,32-,33+,34+,35-,36?,37?,38+,39+,40-,41+,42+,44-,45-,46-,47-,48-/m0/s1
InChIKey
FVJNJNLRHDZYHA-KXJIGCEXSA-N
Compound name
[(3S,8R,9S,10R,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-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

954.4824 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.48968 303.0
[M+Na]+ 977.47162 303.1
[M-H]- 953.47512 302.0
[M+NH4]+ 972.51622 303.6
[M+K]+ 993.44556 297.8
[M+H-H2O]+ 937.47966 295.2
[M+HCOO]- 999.48060 304.1
[M+CH3COO]- 1013.4963 306.6
[M+Na-2H]- 975.45707 327.1
[M]+ 954.48185 309.7
[M]- 954.48295 309.7
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.