CID 208024

Acospectoside a

Structural Information

Molecular Formula
C38H58O15
SMILES
C[C@H]1C([C@H]([C@@H](C(O1)O[C@@H]2C[C@H]3CC[C@@H]4[C@@H]([C@]3([C@@H](C2)OC(=O)C)C)CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI
InChI=1S/C38H58O15/c1-17-32(53-34-30(44)29(43)28(42)25(15-39)52-34)33(47-5)31(45)35(49-17)51-21-13-20-6-7-24-23(37(20,4)26(14-21)50-18(2)40)8-10-36(3)22(9-11-38(24,36)46)19-12-27(41)48-16-19/h12,17,20-26,28-35,39,42-46H,6-11,13-16H2,1-5H3/t17-,20+,21+,22+,23-,24+,25+,26+,28+,29-,30+,31-,32?,33-,34-,35?,36+,37-,38-/m0/s1
InChIKey
HATHCGZLFZKPMV-JMKMTXIBSA-N
Compound name
[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(3S,4S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

754.37756 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.38484 269.3
[M+Na]+ 777.36678 270.4
[M-H]- 753.37028 266.0
[M+NH4]+ 772.41138 269.7
[M+K]+ 793.34072 272.1
[M+H-H2O]+ 737.37482 261.1
[M+HCOO]- 799.37576 270.9
[M+CH3COO]- 813.39141 274.2
[M+Na-2H]- 775.35223 286.5
[M]+ 754.37701 270.6
[M]- 754.37811 270.6
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.