CID 3042720

Asparogoside c

Structural Information

Molecular Formula
C39H64O13
SMILES
C[C@H]1CCC2([C@H]([C@H]3[C@@H](O2)CC4[C@@]3(CCC5C4CCC6[C@@]5(CCC(C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)C)OC1
InChI
InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-33(46)34(30(43)27(16-41)50-36)51-35-32(45)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19-,20?,21?,22?,23?,24?,25-,26+,27+,28-,29+,30+,31-,32+,33+,34-,35-,36+,37-,38-,39?/m0/s1
InChIKey
ZJCKMLSMXPLTKX-GMUIGVSZSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(4S,5'S,7S,8R,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

740.4347 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.44198 276.0
[M+Na]+ 763.42392 275.8
[M-H]- 739.42742 269.9
[M+NH4]+ 758.46852 275.6
[M+K]+ 779.39786 281.8
[M+H-H2O]+ 723.43196 270.4
[M+HCOO]- 785.43290 276.7
[M+CH3COO]- 799.44855 279.8
[M+Na-2H]- 761.40937 292.5
[M]+ 740.43415 275.5
[M]- 740.43525 275.5
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