CID 124369

3-o-arabinopyranosyloleanolic acid

Structural Information

Molecular Formula
C35H56O7
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@H]([C@@H]([C@@H](CO6)O)O)O
InChI
InChI=1S/C35H56O7/c1-30(2)14-16-35(29(39)40)17-15-33(6)20(21(35)18-30)8-9-24-32(5)12-11-25(31(3,4)23(32)10-13-34(24,33)7)42-28-27(38)26(37)22(36)19-41-28/h8,21-28,36-38H,9-19H2,1-7H3,(H,39,40)/t21-,22+,23-,24+,25-,26+,27-,28-,32-,33+,34+,35-/m0/s1
InChIKey
HZLWUYJLOIAQFC-RHLWYKGRSA-N
Compound name
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

588.4026 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.40988 235.5
[M+Na]+ 611.39182 239.8
[M+NH4]+ 606.43642 248.4
[M+K]+ 627.36576 225.4
[M-H]- 587.39532 238.0
[M+Na-2H]- 609.37727 237.1
[M]+ 588.40205 237.4
[M]- 588.40315 237.4
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