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]+ 443.388346 209.5
[M+Na]+ 465.370288 212.4
[M-H]- 441.373794 210.5
[M+NH4]+ 460.414893 230.4
[M+K]+ 481.344228 206.7
[M+H-H2O]+ 425.378330 202.2
[M+HCOO]- 487.379271 209.5
[M+CH3COO]- 501.394921 236.2
[M+Na-2H]- 463.355736 206.5
[M]+ 442.38052142 202.1
[M]- 442.38161858 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

literature stripe

Patent stripe

No patent data available for this compound.