CID 33350

16-isovalerylgitoxin

Structural Information

Molecular Formula
C46H72O15
SMILES
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC([C@H]7C8=CC(=O)OC8)OC(=O)CC(C)C)O)C)C)C)C)O)O
InChI
InChI=1S/C46H72O15/c1-22(2)14-36(51)59-34-20-46(53)30-9-8-27-16-28(10-12-44(27,6)29(30)11-13-45(46,7)40(34)26-15-35(50)54-21-26)58-37-18-32(48)42(24(4)56-37)61-39-19-33(49)43(25(5)57-39)60-38-17-31(47)41(52)23(3)55-38/h15,22-25,27-34,37-43,47-49,52-53H,8-14,16-21H2,1-7H3/t23-,24-,25-,27-,28+,29+,30-,31+,32+,33+,34?,37+,38+,39+,40-,41-,42-,43-,44+,45-,46+/m1/s1
InChIKey
WAUXRNRLQUPPMA-HHTDSMBASA-N
Compound name
[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-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-16-yl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

864.4871 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.49438 294.6
[M+Na]+ 887.47632 294.8
[M-H]- 863.47982 292.2
[M+NH4]+ 882.52092 295.2
[M+K]+ 903.45026 296.6
[M+H-H2O]+ 847.48436 287.2
[M+HCOO]- 909.48530 295.8
[M+CH3COO]- 923.50095 298.4
[M+Na-2H]- 885.46177 314.1
[M]+ 864.48655 299.8
[M]- 864.48765 299.8
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.