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 317.7
[M+Na]+ 1087.5295 317.6
[M-H]- 1063.5330 313.0
[M+NH4]+ 1082.5741 318.1
[M+K]+ 1103.5035 324.7
[M+H-H2O]+ 1047.5376 320.1
[M+HCOO]- 1109.5385 318.1
[M+CH3COO]- 1123.5542 320.0
[M+Na-2H]- 1085.5150 339.9
[M]+ 1064.5398 318.2
[M]- 1064.5408 318.2
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.