CID 14827916

Tragopogonsaponin f

Structural Information

Molecular Formula
C56H80O21
SMILES
CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C(=O)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)CO)O)O)O)OC(=O)/C=C/C9=CC=C(C=C9)O)C
InChI
InChI=1S/C56H80O21/c1-51(2)20-21-56(50(70)77-49-45(74-36(61)15-10-26-8-11-27(58)12-9-26)43(30(59)25-71-49)75-47-41(66)38(63)37(62)31(24-57)72-47)29(22-51)28-13-14-33-53(5)18-17-35(73-48-42(67)39(64)40(65)44(76-48)46(68)69)52(3,4)32(53)16-19-54(33,6)55(28,7)23-34(56)60/h8-13,15,29-35,37-45,47-49,57-60,62-67H,14,16-25H2,1-7H3,(H,68,69)/b15-10+
InChIKey
QZHICJNADLHUTJ-XNTDXEJSSA-N
Compound name
3,4,5-trihydroxy-6-[[8-hydroxy-8a-[5-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1088.5192 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1089.5265 333.0
[M+Na]+ 1111.5084 335.0
[M-H]- 1087.5119 331.2
[M+NH4]+ 1106.5530 333.5
[M+K]+ 1127.4824 323.6
[M+H-H2O]+ 1071.5165 324.9
[M+HCOO]- 1133.5174 333.4
[M+CH3COO]- 1147.5331 335.1
[M+Na-2H]- 1109.4939 357.7
[M]+ 1088.5187 340.5
[M]- 1088.5197 340.5
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

No patent data available for this compound.