CID 4483043

Melongoside n

Structural Information

Molecular Formula
C45H76O19
SMILES
CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O
InChI
InChI=1S/C45H76O19/c1-19(18-58-40-37(55)34(52)31(49)27(15-46)60-40)7-12-45(57)20(2)30-26(64-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)59-42-39(36(54)33(51)29(17-48)62-42)63-41-38(56)35(53)32(50)28(16-47)61-41/h19-42,46-57H,5-18H2,1-4H3
InChIKey
SORUXVRKWOHYEO-UHFFFAOYSA-N
Compound name
2-[4-[16-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

43
References

273
Patents

920.4981 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 921.50538 297.1
[M+Na]+ 943.48732 297.1
[M-H]- 919.49082 292.5
[M+NH4]+ 938.53192 297.2
[M+K]+ 959.46126 302.6
[M+H-H2O]+ 903.49536 293.6
[M+HCOO]- 965.49630 297.7
[M+CH3COO]- 979.51195 300.2
[M+Na-2H]- 941.47277 316.9
[M]+ 920.49755 296.8
[M]- 920.49865 296.8
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.