CID 134815977

(3s,4r,4as,6as,6br,8ar,14as)-3-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1h-picen-2-one

Structural Information

Molecular Formula
C30H50O2
SMILES
C[C@H]1[C@@H](C(=O)CC2[C@@]1(CCC3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5(C4CC(CC5)(C)C)C)C)C)C)C)O
InChI
InChI=1S/C30H50O2/c1-19-24(32)20(31)17-22-27(19,5)10-9-21-28(22,6)14-16-30(8)23-18-25(2,3)11-12-26(23,4)13-15-29(21,30)7/h19,21-24,32H,9-18H2,1-8H3/t19-,21?,22?,23?,24-,26+,27+,28+,29+,30-/m0/s1
InChIKey
VCKICINOBWSZNZ-HCJQPBITSA-N
Compound name
(3S,4R,4aS,6aS,6bR,8aR,14aS)-3-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

442.38107 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.38835 207.5
[M+Na]+ 465.37029 213.1
[M-H]- 441.37379 209.7
[M+NH4]+ 460.41489 231.3
[M+K]+ 481.34423 206.6
[M+H-H2O]+ 425.37833 197.0
[M+HCOO]- 487.37927 205.8
[M+CH3COO]- 501.39492 212.9
[M+Na-2H]- 463.35574 206.7
[M]+ 442.38052 199.2
[M]- 442.38162 199.2
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.