CID 455070

(5as,10br)-2-[(3r,3as,9as)-3,3a,6,6,9a-pentamethyl-2,4,5,5a,7,8,9,10a-octahydro-1h-benzo[[?]]cyclopenta[[?]]oxepin-3-yl]-5a,10b-dimethyl-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluorene-6,9-diol

Structural Information

Molecular Formula
C36H54O3
SMILES
C[C@]12CCCC(C1CC[C@@]3(C(O2)CC[C@]3(C)C4CC5CC[C@]6(C([C@@]5(C4)C)CC7=C(C=CC(=C76)O)O)C)C)(C)C
InChI
InChI=1S/C36H54O3/c1-31(2)14-8-15-36(7)27(31)12-17-35(6)29(39-36)13-18-34(35,5)23-19-22-11-16-32(3)28(33(22,4)21-23)20-24-25(37)9-10-26(38)30(24)32/h9-10,22-23,27-29,37-38H,8,11-21H2,1-7H3/t22?,23?,27?,28?,29?,32-,33+,34+,35+,36-/m0/s1
InChIKey
IHTYFAABRSMFAM-GRVSLJGQSA-N
Compound name
(5aS,10bR)-5a,10b-dimethyl-2-[(1S,6R,7S)-1,6,7,11,11-pentamethyl-2-oxatricyclo[8.4.0.03,7]tetradecan-6-yl]-1,2,3,3a,4,5,10,10a-octahydrocyclopenta[a]fluorene-6,9-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

534.4073 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.41458 234.1
[M+Na]+ 557.39652 241.0
[M-H]- 533.40002 241.9
[M+NH4]+ 552.44112 256.6
[M+K]+ 573.37046 229.3
[M+H-H2O]+ 517.40456 226.1
[M+HCOO]- 579.40550 233.5
[M+CH3COO]- 593.42115 238.6
[M+Na-2H]- 555.38197 226.4
[M]+ 534.40675 226.5
[M]- 534.40785 226.5
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.