CID 469748

(4as,6ar,6ar,8r,8as,9r,14as)-8-hydroxy-2,2,4a,6a,6a,8a,9,14a-octamethyl-4,6,6b,7,8,9,11,12,12a,13,14,14b-dodecahydro-1h-picene-3,5,10-trione

Structural Information

Molecular Formula
C30H46O4
SMILES
C[C@H]1C(=O)CCC2[C@@]1([C@@H](CC3[C@]2(CC[C@@]4([C@@]3(CC(=O)[C@@]5(C4CC(C(=O)C5)(C)C)C)C)C)C)O)C
InChI
InChI=1S/C30H46O4/c1-17-18(31)9-10-19-26(4)11-12-28(6)21-14-25(2,3)23(33)15-27(21,5)24(34)16-29(28,7)20(26)13-22(32)30(17,19)8/h17,19-22,32H,9-16H2,1-8H3/t17-,19?,20?,21?,22+,26-,27-,28-,29+,30+/m0/s1
InChIKey
AQSQZYRCGPMIGT-RPYOUVOLSA-N
Compound name
(4aS,6aR,6aR,8R,8aS,9R,14aS)-8-hydroxy-2,2,4a,6a,6a,8a,9,14a-octamethyl-4,6,6b,7,8,9,11,12,12a,13,14,14b-dodecahydro-1H-picene-3,5,10-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

470.3396 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.34688 206.4
[M+Na]+ 493.32882 213.8
[M-H]- 469.33232 209.0
[M+NH4]+ 488.37342 229.3
[M+K]+ 509.30276 208.2
[M+H-H2O]+ 453.33686 197.5
[M+HCOO]- 515.33780 205.1
[M+CH3COO]- 529.35345 241.9
[M+Na-2H]- 491.31427 206.5
[M]+ 470.33905 200.9
[M]- 470.34015 200.9
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.