CID 85229710

Betavulgaroside viii

Structural Information

Molecular Formula
C46H68O20
SMILES
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)OC(C(C(=O)O)O)OCC(=O)O)O)C)CC=C5C3(CCC6(C5CC(=C)CC6)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C
InChI
InChI=1S/C46H68O20/c1-20-9-14-46(41(60)66-39-30(52)29(51)28(50)23(18-47)62-39)16-15-44(5)21(22(46)17-20)7-8-25-43(4)12-11-26(42(2,3)24(43)10-13-45(25,44)6)63-40-32(54)34(31(53)35(65-40)37(58)59)64-38(33(55)36(56)57)61-19-27(48)49/h7,22-26,28-35,38-40,47,50-55H,1,8-19H2,2-6H3,(H,48,49)(H,56,57)(H,58,59)
InChIKey
JFNPDXITRQKPBX-UHFFFAOYSA-N
Compound name
6-[[4,4,6a,6b,14b-pentamethyl-11-methylidene-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]-4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

940.4304 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.43768 293.9
[M+Na]+ 963.41962 292.1
[M+NH4]+ 958.46422 294.0
[M+K]+ 979.39356 298.5
[M-H]- 939.42312 288.4
[M+Na-2H]- 961.40507 314.6
[M]+ 940.42985 292.8
[M]- 940.43095 292.8
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.