CID 131752026

Alpha-amyryl hexadecanoate

Structural Information

Molecular Formula
C46H80O2
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5([C@H]4[C@H]([C@@H](CC5)C)C)C)C)C)C
InChI
InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(3)34(2)26-29-43(41,6)32-33-45(36,46)8/h24,34-35,37-39,41H,10-23,25-33H2,1-9H3/t34-,35+,37?,38?,39+,41+,43-,44+,45-,46-/m1/s1
InChIKey
BHPGRVQWTLDDQX-YJUDZGFYSA-N
Compound name
[(3S,6aR,6bS,8aR,11R,12S,12aR,14bR)-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] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

664.61584 Da
Monoisotopic Mass

16.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.62312 269.2
[M+Na]+ 687.60506 267.0
[M-H]- 663.60856 268.3
[M+NH4]+ 682.64966 282.2
[M+K]+ 703.57900 258.9
[M+H-H2O]+ 647.61310 256.0
[M+HCOO]- 709.61404 263.3
[M+CH3COO]- 723.62969 281.3
[M+Na-2H]- 685.59051 259.6
[M]+ 664.61529 266.3
[M]- 664.61639 266.3
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.