CID 131752675

Cynarasaponin j

Structural Information

Molecular Formula
C47H74O19
SMILES
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1O)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C)C)(C)C)OC7C(C(C(C(O7)C(=O)O)O)O)OC8C(C(C(CO8)O)O)O)C)C
InChI
InChI=1S/C47H74O19/c1-42(2)16-21-20-8-9-25-44(5)12-11-27(63-40-36(32(55)31(54)35(64-40)37(58)59)65-38-33(56)28(51)22(49)19-61-38)43(3,4)24(44)10-13-46(25,7)45(20,6)14-15-47(21,17-26(42)50)41(60)66-39-34(57)30(53)29(52)23(18-48)62-39/h8,21-36,38-40,48-57H,9-19H2,1-7H3,(H,58,59)
InChIKey
WFSMZACCERKEEN-UHFFFAOYSA-N
Compound name
3,4-dihydroxy-6-[[10-hydroxy-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]-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

942.4824 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 943.48968 296.3
[M+Na]+ 965.47162 292.4
[M+NH4]+ 960.51622 294.8
[M+K]+ 981.44556 300.9
[M-H]- 941.47512 289.2
[M+Na-2H]- 963.45707 314.2
[M]+ 942.48185 293.6
[M]- 942.48295 293.6
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.