CID 85400634

28-glucosyl-3b,23-dihydroxy-12,19(29)-ursadien-28-oate 3-arabinoside

Structural Information

Molecular Formula
C41H64O13
SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)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/C41H64O13/c1-20-9-14-41(36(50)54-35-33(49)31(47)30(46)24(17-42)52-35)16-15-39(5)22(28(41)21(20)2)7-8-26-37(3)12-11-27(53-34-32(48)29(45)23(44)18-51-34)38(4,19-43)25(37)10-13-40(26,39)6/h7,20,23-35,42-49H,2,8-19H2,1,3-6H3
InChIKey
LJCUOMZSVKPSBW-UHFFFAOYSA-N
Compound name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-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

764.4347 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.44198 274.7
[M+Na]+ 787.42392 276.8
[M-H]- 763.42742 268.9
[M+NH4]+ 782.46852 274.4
[M+K]+ 803.39786 267.9
[M+H-H2O]+ 747.43196 265.0
[M+HCOO]- 809.43290 275.7
[M+CH3COO]- 823.44855 278.9
[M+Na-2H]- 785.40937 297.4
[M]+ 764.43415 278.3
[M]- 764.43525 278.3
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.