CID 10114

Enoxolone

Structural Information

Molecular Formula
C30H46O4
SMILES
C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O
InChI
InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1
InChIKey
MPDGHEJMBKOTSU-YKLVYJNSSA-N
Compound name
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

2250
References

43973
Patents

470.3396 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.34688 212.2
[M+Na]+ 493.32882 218.2
[M-H]- 469.33232 213.4
[M+NH4]+ 488.37342 234.1
[M+K]+ 509.30276 212.6
[M+H-H2O]+ 453.33686 203.3
[M+HCOO]- 515.33780 209.9
[M+CH3COO]- 529.35345 217.2
[M+Na-2H]- 491.31427 212.3
[M]+ 470.33905 205.9
[M]- 470.34015 205.9
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

patents stripe