CID 14827934

Tragopogonsaponin l

Structural Information

Molecular Formula
C50H74O15
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)CCC8=CC=C(C=C8)O)C
InChI
InChI=1S/C50H74O15/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/h8-9,11-13,29-35,37-43,51-55,57-59H,10,14-25H2,1-7H3
InChIKey
CCLLWPLSBGBSKT-UHFFFAOYSA-N
Compound name
[5-hydroxy-3-[3-(4-hydroxyphenyl)propanoyloxy]-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

0
Patents

914.50275 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 915.51003 305.5
[M+Na]+ 937.49197 308.8
[M-H]- 913.49547 302.4
[M+NH4]+ 932.53657 306.0
[M+K]+ 953.46591 296.2
[M+H-H2O]+ 897.50001 294.4
[M+HCOO]- 959.50095 306.6
[M+CH3COO]- 973.51660 309.0
[M+Na-2H]- 935.47742 328.4
[M]+ 914.50220 314.2
[M]- 914.50330 314.2
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.