CID 90658344

12,13beta-epoxy-16beta-hydroxy-beta-amyrin

Structural Information

Molecular Formula
C30H50O3
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@@H]4[C@]5([C@]3(C[C@@H]([C@@]6([C@H]5CC(CC6)(C)C)C)O)C)O4)C)(C)C)O
InChI
InChI=1S/C30H50O3/c1-24(2)13-14-27(6)20(16-24)30-23(33-30)15-19-26(5)11-10-21(31)25(3,4)18(26)9-12-28(19,7)29(30,8)17-22(27)32/h18-23,31-32H,9-17H2,1-8H3/t18-,19+,20+,21-,22-,23+,26-,27-,28+,29-,30+/m0/s1
InChIKey
DZSJPWPITPKYOF-MCVNXRIQSA-N
Compound name
(1S,3R,5R,6R,9S,11R,14R,15S,17S,18S,23R)-6,10,10,14,15,18,21,21-octamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosane-9,17-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

458.376 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.38328 210.0
[M+Na]+ 481.36522 217.3
[M-H]- 457.36872 213.6
[M+NH4]+ 476.40982 228.4
[M+K]+ 497.33916 217.0
[M+H-H2O]+ 441.37326 201.6
[M+HCOO]- 503.37420 203.4
[M+CH3COO]- 517.38985 215.1
[M+Na-2H]- 479.35067 211.4
[M]+ 458.37545 208.6
[M]- 458.37655 208.6
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.