CID 78172989

Alpha-amyrin tetratriacontanoate

Structural Information

Molecular Formula
C64H116O2
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4C(C(CC5)C)C)C)C)C)C
InChI
InChI=1S/C64H116O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-58(65)66-57-46-48-62(7)55(60(57,4)5)45-49-64(9)56(62)43-42-54-59-53(3)52(2)44-47-61(59,6)50-51-63(54,64)8/h42,52-53,55-57,59H,10-41,43-51H2,1-9H3
InChIKey
JQGZKTFAYYVRDZ-UHFFFAOYSA-N
Compound name
(4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl) tetratriacontanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

916.8975 Da
Monoisotopic Mass

26.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.90478 341.3
[M+Na]+ 939.88672 342.8
[M+NH4]+ 934.93132 351.0
[M+K]+ 955.86066 319.3
[M-H]- 915.89022 342.8
[M+Na-2H]- 937.87217 337.3
[M]+ 916.89695 342.5
[M]- 916.89805 342.5
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.