CID 90658427

12,13beta-epoxy-beta-amyrin

Structural Information

Molecular Formula
C30H50O2
SMILES
C[C@@]12CC[C@]3([C@@]4(CC[C@@H]5[C@@]([C@H]4C[C@@H]6[C@@]3([C@@H]1CC(CC2)(C)C)O6)(CC[C@@H](C5(C)C)O)C)C)C
InChI
InChI=1S/C30H50O2/c1-24(2)13-14-26(5)15-16-29(8)28(7)12-9-19-25(3,4)22(31)10-11-27(19,6)20(28)17-23-30(29,32-23)21(26)18-24/h19-23,31H,9-18H2,1-8H3/t19-,20+,21+,22-,23+,26+,27-,28+,29-,30+/m0/s1
InChIKey
FEICVHTUVUPNSC-BSSSUIKASA-N
Compound name
(1S,3R,5R,6R,9S,11R,14R,15S,18R,23R)-6,10,10,14,15,18,21,21-octamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-9-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

3
Patents

442.38107 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.38835 205.0
[M+Na]+ 465.37029 215.6
[M+NH4]+ 460.41489 224.0
[M+K]+ 481.34423 198.4
[M-H]- 441.37379 217.6
[M+Na-2H]- 463.35574 213.5
[M]+ 442.38052 212.7
[M]- 442.38162 212.7
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