CID 192242

Melongoside f

Structural Information

Molecular Formula
C39H62O13
SMILES
C[C@@H]1CCC2([C@H]([C@H]3[C@@H](O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CCC(C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)OC1
InChI
InChI=1S/C39H62O13/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)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h5,18-19,21-36,40-46H,6-17H2,1-4H3/t18-,19+,21?,22?,23?,24?,25+,26-,27-,28+,29-,30-,31+,32+,33-,34-,35+,36-,37+,38+,39?/m1/s1
InChIKey
SOSXYUIKBSZONB-ASUAYYIXSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(4S,5'R,7S,8R,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1
Patents

738.41907 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.426346 274.3
[M+Na]+ 761.408288 274.7
[M-H]- 737.411794 268.8
[M+NH4]+ 756.452893 274.4
[M+K]+ 777.382228 280.2
[M+H-H2O]+ 721.416330 268.8
[M+HCOO]- 783.417271 275.5
[M+CH3COO]- 797.432921 278.6
[M+Na-2H]- 759.393736 290.9
[M]+ 738.41852142 275.3
[M]- 738.41961858 275.3
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