CID 475561

Timosaponin a-iii sodium sulfate

Structural Information

Molecular Formula
C36H60O34S7
SMILES
C[C@H]1CC[C@@]2([C@H](C3(CCC4C(C3O2)CCC5C4(CCC(C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)C)C)C)OC1
InChI
InChI=1S/C36H60O34S7/c1-17-7-12-36(58-14-17)18(2)34(3)11-9-22-21(31(34)65-36)6-5-19-13-20(8-10-35(19,22)4)61-32-29(27(68-75(49,50)51)25(66-73(43,44)45)23(62-32)15-59-71(37,38)39)64-33-30(70-77(55,56)57)28(69-76(52,53)54)26(67-74(46,47)48)24(63-33)16-60-72(40,41)42/h17-33H,5-16H2,1-4H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)/t17-,18-,19?,20?,21?,22?,23+,24+,25-,26+,27-,28-,29+,30+,31?,32+,33-,34?,35?,36+/m0/s1
InChIKey
MQDATNBPHSLHOA-HGGCKKTOSA-N
Compound name
[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5S,6R)-2-[(1S,2R,5'S)-1,5',9a,11a-tetramethylspiro[3a,3b,4,5,5a,6,7,8,9,9b,10,11-dodecahydro-1H-naphtho[1,2-g][1]benzofuran-2,2'-oxane]-7-yl]oxy-4,5-disulfooxy-6-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1260.1011 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1261.1084 232.1
[M+Na]+ 1283.0903 240.5
[M-H]- 1259.0938 236.6
[M+NH4]+ 1278.1349 237.1
[M+K]+ 1299.0643 232.8
[M+H-H2O]+ 1243.0984 235.9
[M+HCOO]- 1305.0993 239.0
[M+CH3COO]- 1319.1150 242.1
[M+Na-2H]- 1281.0758 254.5
[M]+ 1260.1006 245.9
[M]- 1260.1016 245.9
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.