CID 131751885

Saponin e

Structural Information

Molecular Formula
C42H68O14
SMILES
CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3CCC4(C5CCC(C6(C5(CCC4C3(C)C)C)CC(=O)OC6)C7C(O7)(C)CC(C=C(C)C)O)C)CO)O)O)O)O
InChI
InChI=1S/C42H68O14/c1-20(2)15-22(44)16-41(8)35(56-41)23-9-10-26-39(6)13-12-27(38(4,5)25(39)11-14-40(26,7)42(23)17-28(45)51-19-42)54-37-33(50)34(30(47)24(18-43)53-37)55-36-32(49)31(48)29(46)21(3)52-36/h15,21-27,29-37,43-44,46-50H,9-14,16-19H2,1-8H3
InChIKey
BHPKMBDCWXHRQT-UHFFFAOYSA-N
Compound name
7-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2-[3-(2-hydroxy-4-methylpent-3-enyl)-3-methyloxiran-2-yl]-4b,8,8,10a-tetramethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

233
Patents

796.4609 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.46818 272.4
[M+Na]+ 819.45012 269.0
[M+NH4]+ 814.49472 270.3
[M+K]+ 835.42406 276.2
[M-H]- 795.45362 264.4
[M+Na-2H]- 817.43557 285.4
[M]+ 796.46035 268.9
[M]- 796.46145 268.9
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