CID 71595338

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

Structural Information

Molecular Formula
C30H48O2
SMILES
C[C@@]12CC[C@@]3(C(C1=CC(CC2)(C)C)CCC4[C@]3(C[C@H](C5[C@@]4(CCC(=O)C5(C)C)C)O)C)C
InChI
InChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)17-25)9-10-22-28(6)12-11-23(32)26(3,4)24(28)21(31)18-30(22,29)8/h17,19,21-22,24,31H,9-16,18H2,1-8H3/t19?,21-,22?,24?,27-,28-,29-,30-/m1/s1
InChIKey
QORYECKXLDDYAN-BWBHPMIISA-N
Compound name
(5R,6aR,6bR,8aR,14bR)-5-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

440.36542 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.37270 206.3
[M+Na]+ 463.35464 212.9
[M-H]- 439.35814 209.0
[M+NH4]+ 458.39924 230.3
[M+K]+ 479.32858 206.2
[M+H-H2O]+ 423.36268 195.6
[M+HCOO]- 485.36362 206.1
[M+CH3COO]- 499.37927 212.2
[M+Na-2H]- 461.34009 206.4
[M]+ 440.36487 199.4
[M]- 440.36597 199.4
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.