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]+ 1211.6056 334.1
[M+Na]+ 1233.5875 335.3
[M-H]- 1209.5910 331.1
[M+NH4]+ 1228.6321 335.4
[M+K]+ 1249.5615 341.4
[M+H-H2O]+ 1193.5956 340.2
[M+HCOO]- 1255.5965 335.0
[M+CH3COO]- 1269.6122 336.3
[M+Na-2H]- 1231.5730 359.0
[M]+ 1210.5978 336.2
[M]- 1210.5988 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.