CID 207215

Acetylgitoxin-alpha [german]

Structural Information

Molecular Formula
C43H66O15
SMILES
C[C@@H]1[C@H]([C@H](C[C@H](O1)O[C@H]2C[C@H](O[C@@H]([C@H]2O[C@@H]3C[C@@H]([C@@H]([C@H](O3)C)O)O)C)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7(C6(C[C@H]([C@@H]7C8=CC(=O)OC8)OC(=O)C)O)C)C)O)O
InChI
InChI=1S/C43H66O15/c1-20-38(48)29(45)15-34(52-20)57-31-17-36(54-22(3)40(31)58-35-16-30(46)39(49)21(2)53-35)56-26-9-11-41(5)25(14-26)7-8-28-27(41)10-12-42(6)37(24-13-33(47)51-19-24)32(55-23(4)44)18-43(28,42)50/h13,20-22,25-32,34-40,45-46,48-50H,7-12,14-19H2,1-6H3/t20-,21-,22-,25-,26+,27+,28-,29+,30+,31+,32-,34-,35-,36-,37+,38-,39-,40-,41+,42-,43?/m1/s1
InChIKey
SZHBGTRKQDNXNC-RIYHBKJUSA-N
Compound name
[(3S,5R,8R,9S,10S,13R,16R,17R)-3-[(2S,4S,5R,6R)-4,5-bis[[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy]-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] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

822.4402 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.44748 280.5
[M+Na]+ 845.42942 278.3
[M+NH4]+ 840.47402 278.8
[M+K]+ 861.40336 285.9
[M-H]- 821.43292 272.8
[M+Na-2H]- 843.41487 292.6
[M]+ 822.43965 277.5
[M]- 822.44075 277.5
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

patents stripe