CID 86579336

Astataricusone b

Structural Information

Molecular Formula
C30H50O2
SMILES
C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@](C4)(C)CC[C@H](C(=C)C)O)C)C)C)C
InChI
InChI=1S/C30H50O2/c1-20(2)22(31)11-13-26(4)15-18-30(8)25-12-14-28(6)21(3)23(32)9-10-24(28)29(25,7)17-16-27(30,5)19-26/h21-22,24-25,31H,1,9-19H2,2-8H3/t21-,22+,24+,25-,26+,27-,28+,29-,30+/m0/s1
InChIKey
ACROATFXPQFBAZ-APVIOLMFSA-N
Compound name
(1R,4aS,4bS,6aS,8S,10aR,10bS,12aS)-8-[(3R)-3-hydroxy-4-methylpent-4-enyl]-1,4b,6a,8,10a,12a-hexamethyl-1,3,4,4a,5,6,7,9,10,10b,11,12-dodecahydrochrysen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

442.38107 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.38835 209.5
[M+Na]+ 465.37029 212.4
[M-H]- 441.37379 210.5
[M+NH4]+ 460.41489 230.4
[M+K]+ 481.34423 206.7
[M+H-H2O]+ 425.37833 202.2
[M+HCOO]- 487.37927 209.5
[M+CH3COO]- 501.39492 236.2
[M+Na-2H]- 463.35574 206.5
[M]+ 442.38052 202.1
[M]- 442.38162 202.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.