CID 131752954

Tarasaponin i

Structural Information

Molecular Formula
C47H74O18
SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C
InChI
InChI=1S/C47H74O18/c1-42(2)14-16-47(41(58)59)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-33(55)34(63-39-32(54)30(52)29(51)24(19-48)61-39)35(36(65-40)37(56)57)64-38-31(53)28(50)23(49)20-60-38/h8,22-36,38-40,48-55H,9-20H2,1-7H3,(H,56,57)(H,58,59)
InChIKey
LCTCCRXVCJMLTE-UHFFFAOYSA-N
Compound name
6-[(8a-carboxy-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]-5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

926.4875 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 927.49478 305.6
[M+Na]+ 949.47672 306.6
[M-H]- 925.48022 301.1
[M+NH4]+ 944.52132 305.2
[M+K]+ 965.45066 297.3
[M+H-H2O]+ 909.48476 298.5
[M+HCOO]- 971.48570 305.9
[M+CH3COO]- 985.50135 308.2
[M+Na-2H]- 947.46217 329.8
[M]+ 926.48695 309.2
[M]- 926.48805 309.2
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

patents stripe