CID 207167

Tetraacetylgitoxin

Structural Information

Molecular Formula
C49H72O18
SMILES
C[C@@H]1[C@H]([C@H](C[C@@H](O1)OC2[C@H](O[C@H](C[C@@H]2OC(=O)C)O[C@H]3CC[C@]4([C@@H](C3)CC[C@@H]5[C@@H]4CC[C@]6([C@@]5(C[C@@H]([C@@H]6C7=CC(=O)OC7)O)O)C)C)C)OC(=O)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C49H72O18/c1-23-44(64-29(7)53)36(61-26(4)50)19-41(59-23)66-46-25(3)60-42(20-38(46)63-28(6)52)67-45-24(2)58-40(18-37(45)62-27(5)51)65-32-12-14-47(8)31(17-32)10-11-34-33(47)13-15-48(9)43(30-16-39(55)57-22-30)35(54)21-49(34,48)56/h16,23-25,31-38,40-46,54,56H,10-15,17-22H2,1-9H3/t23-,24-,25-,31-,32+,33+,34-,35+,36+,37+,38+,40+,41+,42+,43+,44-,45?,46-,47+,48-,49+/m1/s1
InChIKey
PUCLYQTTYFLJOQ-QWAIYLRASA-N
Compound name
[(2R,4S,6R)-3-[(2S,4S,5R,6R)-4-acetyloxy-5-[(2S,4S,5R,6R)-4,5-diacetyloxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14,16-dihydroxy-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-3-yl]oxy]-2-methyloxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

948.47186 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 949.47914 306.1
[M+Na]+ 971.46108 305.1
[M-H]- 947.46458 306.3
[M+NH4]+ 966.50568 306.8
[M+K]+ 987.43502 304.3
[M+H-H2O]+ 931.46912 298.3
[M+HCOO]- 993.47006 307.2
[M+CH3COO]- 1007.4857 309.5
[M+Na-2H]- 969.44653 326.0
[M]+ 948.47131 313.3
[M]- 948.47241 313.3
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

patents stripe