CID 75986668

Cloversaponin i

Structural Information

Molecular Formula
C36H56O9
SMILES
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(=O)C1)C)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C
InChI
InChI=1S/C36H56O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-22,24-28,30,37,39-41H,9-18H2,1-7H3,(H,42,43)
InChIKey
CBJRVPYJFXDQDY-UHFFFAOYSA-N
Compound name
3,4,5-trihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

5
Patents

632.39246 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.39974 246.2
[M+Na]+ 655.38168 249.1
[M-H]- 631.38518 245.6
[M+NH4]+ 650.42628 258.0
[M+K]+ 671.35562 248.2
[M+H-H2O]+ 615.38972 237.8
[M+HCOO]- 677.39066 233.7
[M+CH3COO]- 691.40631 265.0
[M+Na-2H]- 653.36713 244.1
[M]+ 632.39191 241.1
[M]- 632.39301 241.1
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.