CID 131752275

28-glucosyl-19(29)-dehydroursolic acid 3-arabinoside

Structural Information

Molecular Formula
C41H64O12
SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)C)C)C2C1=C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O
InChI
InChI=1S/C41H64O12/c1-20-10-15-41(36(49)53-35-33(48)31(46)30(45)24(18-42)51-35)17-16-39(6)22(28(41)21(20)2)8-9-26-38(5)13-12-27(37(3,4)25(38)11-14-40(26,39)7)52-34-32(47)29(44)23(43)19-50-34/h8,20,23-35,42-48H,2,9-19H2,1,3-7H3
InChIKey
TXWFEKCXGJREKU-UHFFFAOYSA-N
Compound name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,6a,6b,9,9,12a-hexamethyl-1-methylidene-10-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

748.43976 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.44704 266.8
[M+Na]+ 771.42898 263.3
[M+NH4]+ 766.47358 264.7
[M+K]+ 787.40292 270.7
[M-H]- 747.43248 258.5
[M+Na-2H]- 769.41443 281.8
[M]+ 748.43921 263.2
[M]- 748.44031 263.2
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

No patent data available for this compound.