CID 131752998

Melongoside l

Structural Information

Molecular Formula
C57H94O27
SMILES
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)O)O)OC2C(C(C(C(O2)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)OC1
InChI
InChI=1S/C57H94O27/c1-21-8-13-57(73-20-21)22(2)34-29(84-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)75-54-49(83-53-45(72)41(68)47(33(19-61)79-53)81-52-43(70)39(66)36(63)31(17-59)77-52)48(37(64)32(18-60)78-54)82-50-44(71)40(67)46(23(3)74-50)80-51-42(69)38(65)35(62)30(16-58)76-51/h21-54,58-72H,6-20H2,1-5H3
InChIKey
QUIDADXDQQWNCN-UHFFFAOYSA-N
Compound name
2-[6-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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)oxyoxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1210.5983 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1211.605576 334.1
[M+Na]+ 1233.587518 335.3
[M-H]- 1209.591024 331.1
[M+NH4]+ 1228.632123 335.4
[M+K]+ 1249.561458 341.4
[M+H-H2O]+ 1193.595560 340.2
[M+HCOO]- 1255.596501 335.0
[M+CH3COO]- 1269.612151 336.3
[M+Na-2H]- 1231.572966 359.0
[M]+ 1210.59775142 336.2
[M]- 1210.59884858 336.2
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.