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 316.1
[M+Na]+ 1087.5295 317.1
[M-H]- 1063.5330 313.1
[M+NH4]+ 1082.5741 317.2
[M+K]+ 1103.5035 323.1
[M+H-H2O]+ 1047.5376 317.0
[M+HCOO]- 1109.5385 317.2
[M+CH3COO]- 1123.5542 319.2
[M+Na-2H]- 1085.5150 339.3
[M]+ 1064.5398 318.5
[M]- 1064.5408 318.5
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

patents stripe