CID 92900

Methyl oleanolate

Structural Information

Molecular Formula
C31H50O3
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)OC)C)C)(C)C)O
InChI
InChI=1S/C31H50O3/c1-26(2)15-17-31(25(33)34-8)18-16-29(6)20(21(31)19-26)9-10-23-28(5)13-12-24(32)27(3,4)22(28)11-14-30(23,29)7/h9,21-24,32H,10-19H2,1-8H3/t21-,22-,23+,24-,28-,29+,30+,31-/m0/s1
InChIKey
BTXWOKJOAGWCSN-JBYJGCOVSA-N
Compound name
methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

24
References

110
Patents

470.376 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.383276 215.1
[M+Na]+ 493.365218 220.0
[M-H]- 469.368724 217.1
[M+NH4]+ 488.409823 237.5
[M+K]+ 509.339158 214.5
[M+H-H2O]+ 453.373260 204.6
[M+HCOO]- 515.374201 213.6
[M+CH3COO]- 529.389851 220.0
[M+Na-2H]- 491.350666 214.6
[M]+ 470.37545142 209.0
[M]- 470.37654858 209.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.