CID 11453544

Alpha-onocerin

Structural Information

Molecular Formula
C30H50O2
SMILES
C[C@]12CC[C@@H](C([C@@H]1CCC(=C)[C@@H]2CC[C@H]3C(=C)CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)(C)C)O
InChI
InChI=1S/C30H50O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h21-26,31-32H,1-2,9-18H2,3-8H3/t21-,22-,23-,24-,25-,26-,29+,30+/m0/s1
InChIKey
GESZMTVZGWZBPW-IHIDZKKCSA-N
Compound name
(2S,4aR,5S,8aR)-5-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

8
Patents

442.38107 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.38835 209.7
[M+Na]+ 465.37029 213.3
[M-H]- 441.37379 212.4
[M+NH4]+ 460.41489 228.0
[M+K]+ 481.34423 206.4
[M+H-H2O]+ 425.37833 202.7
[M+HCOO]- 487.37927 210.6
[M+CH3COO]- 501.39492 235.1
[M+Na-2H]- 463.35574 204.5
[M]+ 442.38052 200.0
[M]- 442.38162 200.0
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