CID 3043583

Yuccoside e

Structural Information

Molecular Formula
C51H84O23
SMILES
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C)C)OC1
InChI
InChI=1S/C51H84O23/c1-20-7-12-51(66-18-20)21(2)32-27(74-51)14-26-24-6-5-22-13-23(8-10-49(22,3)25(24)9-11-50(26,32)4)67-46-41(63)38(60)43(30(17-54)70-46)72-48-42(64)44(73-47-40(62)37(59)34(56)29(16-53)69-47)35(57)31(71-48)19-65-45-39(61)36(58)33(55)28(15-52)68-45/h20-48,52-64H,5-19H2,1-4H3
InChIKey
ACGSYHBZKRHYFT-UHFFFAOYSA-N
Compound name
2-[[6-[4,5-dihydroxy-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-3-yl]oxy-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1064.5403 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1065.5476 315.5
[M+Na]+ 1087.5295 312.9
[M+NH4]+ 1082.5741 314.1
[M+K]+ 1103.5035 321.3
[M-H]- 1063.5330 308.9
[M+Na-2H]- 1085.5150 330.0
[M]+ 1064.5398 313.2
[M]- 1064.5408 313.2
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.