CID 131752997

Melongoside g

Structural Information

Molecular Formula
C45H74O17
SMILES
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)OC1
InChI
InChI=1S/C45H74O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-41-37(54)35(52)32(49)28(16-46)58-41)38(33(50)29(17-47)59-42)60-40-36(53)34(51)31(48)21(3)56-40/h19-42,46-54H,6-18H2,1-5H3
InChIKey
GVSGITAPQDRRJB-UHFFFAOYSA-N
Compound name
2-[3-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

886.4926 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.49988 296.8
[M+Na]+ 909.48182 296.3
[M-H]- 885.48532 291.1
[M+NH4]+ 904.52642 296.7
[M+K]+ 925.45576 302.9
[M+H-H2O]+ 869.48986 294.9
[M+HCOO]- 931.49080 297.3
[M+CH3COO]- 945.50645 299.8
[M+Na-2H]- 907.46727 316.2
[M]+ 886.49205 297.4
[M]- 886.49315 297.4
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

No patent data available for this compound.