CID 85271453

Tuberoside b (ullucus tuberosus)

Structural Information

Molecular Formula
C53H84O23
SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(CO8)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C
InChI
InChI=1S/C53H84O23/c1-48(2)14-16-53(47(68)76-45-37(64)34(61)32(59)26(20-55)71-45)17-15-51(6)22(23(53)18-48)8-9-28-50(5)12-11-29(49(3,4)27(50)10-13-52(28,51)7)72-46-40(74-43-35(62)30(57)24(56)21-69-43)38(65)39(41(75-46)42(66)67)73-44-36(63)33(60)31(58)25(19-54)70-44/h8,23-41,43-46,54-65H,9-21H2,1-7H3,(H,66,67)
InChIKey
BQZGQZMBLHLJIO-UHFFFAOYSA-N
Compound name
6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1088.5403 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1089.547576 331.3
[M+Na]+ 1111.529518 332.1
[M-H]- 1087.533024 327.6
[M+NH4]+ 1106.574123 331.1
[M+K]+ 1127.503458 323.8
[M+H-H2O]+ 1071.537560 327.6
[M+HCOO]- 1133.538501 331.1
[M+CH3COO]- 1147.554151 332.7
[M+Na-2H]- 1109.514966 357.1
[M]+ 1088.53975142 333.6
[M]- 1088.54084858 333.6
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.