CID 168664694

Ethyl (4as,6as,6br,9r,12ar)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1h-picene-4a-carboxylate

Structural Information

Molecular Formula
C38H64O4Si
SMILES
CCOC(=O)[C@@]12CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CCC(=O)[C@@]5(C)CO[Si](C)(C)C(C)(C)C)C)C)C1CC(CC2)(C)C)C
InChI
InChI=1S/C38H64O4Si/c1-13-41-31(40)38-22-20-33(5,6)24-27(38)26-14-15-29-34(7)18-17-30(39)35(8,25-42-43(11,12)32(2,3)4)28(34)16-19-37(29,10)36(26,9)21-23-38/h14,27-29H,13,15-25H2,1-12H3/t27?,28?,29?,34-,35-,36+,37+,38-/m0/s1
InChIKey
CRRFGXZCNYGPAO-SNBXFDNDSA-N
Compound name
ethyl (4aS,6aS,6bR,9R,12aR)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.4574 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.46468 243.6
[M+Na]+ 635.44662 245.8
[M-H]- 611.45012 244.7
[M+NH4]+ 630.49122 261.3
[M+K]+ 651.42056 242.3
[M+H-H2O]+ 595.45466 234.1
[M+HCOO]- 657.45560 238.0
[M+CH3COO]- 671.47125 264.9
[M+Na-2H]- 633.43207 244.5
[M]+ 612.45685 241.6
[M]- 612.45795 241.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.