CID 612828

Alpha-amyrone

Structural Information

Molecular Formula
C30H48O
SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1C)C)C
InChI
InChI=1S/C30H48O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-23,25H,10-18H2,1-8H3
InChIKey
DIFWJJFSELKWGA-UHFFFAOYSA-N
Compound name
4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

79
Patents

424.3705 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.37778 204.8
[M+Na]+ 447.35972 210.4
[M-H]- 423.36322 208.5
[M+NH4]+ 442.40432 228.2
[M+K]+ 463.33366 203.4
[M+H-H2O]+ 407.36776 193.4
[M+HCOO]- 469.36870 205.8
[M+CH3COO]- 483.38435 210.9
[M+Na-2H]- 445.34517 203.4
[M]+ 424.36995 196.9
[M]- 424.37105 196.9
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