CID 14103656

Azukisaponin i

Structural Information

Molecular Formula
C42H68O13
SMILES
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C
InChI
InChI=1S/C42H68O13/c1-37(2)17-21-20-9-10-24-40(6)13-12-26(38(3,4)23(40)11-14-42(24,8)41(20,7)16-15-39(21,5)25(44)18-37)53-36-33(30(48)29(47)32(54-36)34(50)51)55-35-31(49)28(46)27(45)22(19-43)52-35/h9,21-33,35-36,43-49H,10-19H2,1-8H3,(H,50,51)
InChIKey
PPWWANBMWAQXLQ-UHFFFAOYSA-N
Compound name
3,4-dihydroxy-6-[(9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

780.466 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.47328 279.2
[M+Na]+ 803.45522 282.1
[M-H]- 779.45872 274.1
[M+NH4]+ 798.49982 279.2
[M+K]+ 819.42916 271.1
[M+H-H2O]+ 763.46326 270.1
[M+HCOO]- 825.46420 280.5
[M+CH3COO]- 839.47985 283.5
[M+Na-2H]- 801.44067 302.5
[M]+ 780.46545 283.4
[M]- 780.46655 283.4
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.