CID 14827932

Tragopogonsaponin k

Structural Information

Molecular Formula
C50H72O15
SMILES
CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)C(=O)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)OC(=O)/C=C/C8=CC=C(C=C8)O)C
InChI
InChI=1S/C50H72O15/c1-45(2)20-21-50(29(22-45)28-13-14-33-47(5)18-17-34(54)46(3,4)32(47)16-19-48(33,6)49(28,7)23-35(50)55)44(60)65-43-41(63-36(56)15-10-26-8-11-27(52)12-9-26)40(30(53)25-61-43)64-42-39(59)38(58)37(57)31(24-51)62-42/h8-13,15,29-35,37-43,51-55,57-59H,14,16-25H2,1-7H3/b15-10+
InChIKey
MTYGCVPOKVNXNH-XNTDXEJSSA-N
Compound name
[5-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] 5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

912.4871 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 913.49438 304.1
[M+Na]+ 935.47632 307.3
[M-H]- 911.47982 301.0
[M+NH4]+ 930.52092 304.6
[M+K]+ 951.45026 294.8
[M+H-H2O]+ 895.48436 293.0
[M+HCOO]- 957.48530 305.3
[M+CH3COO]- 971.50095 307.7
[M+Na-2H]- 933.46177 326.9
[M]+ 912.48655 312.8
[M]- 912.48765 312.8
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

No patent data available for this compound.