CID 73203907

Tuberoside c (allium tuberosum)

Structural Information

Molecular Formula
C51H84O23
SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4CCC5C(C4(CC3O)C)CCC6(C5CC7C6C(=C(O7)CCC(C)COC8C(C(C(C(O8)CO)O)O)O)C)C)CO)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O
InChI
InChI=1S/C51H84O23/c1-19(18-66-46-41(63)39(61)35(57)30(15-52)70-46)6-9-27-20(2)33-29(68-27)13-25-23-8-7-22-12-28(26(55)14-51(22,5)24(23)10-11-50(25,33)4)69-49-45(74-47-42(64)38(60)34(56)21(3)67-47)44(37(59)32(17-54)72-49)73-48-43(65)40(62)36(58)31(16-53)71-48/h19,21-26,28-49,52-65H,6-18H2,1-5H3
InChIKey
IACOUOXSBMSIBH-UHFFFAOYSA-N
Compound name
2-[5-hydroxy-6-(hydroxymethyl)-2-[[15-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-yl]oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

1064.5403 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1065.5476 315.5
[M+Na]+ 1087.5295 314.2
[M+NH4]+ 1082.5741 315.0
[M+K]+ 1103.5035 321.4
[M-H]- 1063.5330 309.8
[M+Na-2H]- 1085.5150 330.9
[M]+ 1064.5398 314.1
[M]- 1064.5408 314.1
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

patents stripe