CID 129908834

Marstenacisside a3

Structural Information

Molecular Formula
C53H76O20
SMILES
C/C=C(\C)/C(=O)O[C@@H]1[C@H]([C@@H]2[C@]3(CC[C@@H](CC3=CC[C@]2([C@@]4([C@]1([C@H](CC4)C(=O)C)C)O)O)O[C@H]5C[C@H]([C@@H](C(O5)C)O[C@H]6C([C@H]([C@@H](C(O6)C)O[C@H]7C([C@H]([C@@H](C(O7)CO)O)O)O)OC)O)OC)C)OC(=O)C8=CC=CC=C8
InChI
InChI=1S/C53H76O20/c1-10-25(2)46(60)73-45-43(70-47(61)29-14-12-11-13-15-29)44-50(6)19-17-31(22-30(50)16-20-52(44,62)53(63)21-18-32(26(3)55)51(45,53)7)68-35-23-33(64-8)40(27(4)66-35)71-49-39(59)42(65-9)41(28(5)67-49)72-48-38(58)37(57)36(56)34(24-54)69-48/h10-16,27-28,31-45,48-49,54,56-59,62-63H,17-24H2,1-9H3/b25-10+/t27?,28?,31-,32+,33+,34?,35-,36+,37-,38?,39?,40+,41+,42+,43-,44+,45+,48-,49-,50-,51-,52-,53+/m0/s1
InChIKey
GULBGFUVQBGVSS-WHSPEGECSA-N
Compound name
[(3S,8S,9S,10R,11S,12S,13S,14R,17S)-17-acetyl-8,14-dihydroxy-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-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1032.493 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1033.5003 316.9
[M+Na]+ 1055.4822 318.5
[M-H]- 1031.4857 317.3
[M+NH4]+ 1050.5268 318.1
[M+K]+ 1071.4562 311.1
[M+H-H2O]+ 1015.4903 307.7
[M+HCOO]- 1077.4912 318.3
[M+CH3COO]- 1091.5069 320.4
[M+Na-2H]- 1053.4677 340.6
[M]+ 1032.4925 327.0
[M]- 1032.4935 327.0
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.