CID 220353

Nsc2972

Structural Information

Molecular Formula
C22H27NO3
SMILES
CC(=O)OC(C)(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@H]3CC2=O)(C)C#N)C
InChI
InChI=1S/C22H27NO3/c1-14(24)26-20(2,3)15-7-8-17-16(11-15)18(25)12-19-21(4,13-23)9-6-10-22(17,19)5/h7-8,11,19H,6,9-10,12H2,1-5H3/t19-,21+,22-/m1/s1
InChIKey
BELCZLRITOCYFD-BAGYTPMASA-N
Compound name
2-[(4bS,8R,8aS)-8-cyano-4b,8-dimethyl-10-oxo-6,7,8a,9-tetrahydro-5H-phenanthren-2-yl]propan-2-yl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.1991 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.20638 189.4
[M+Na]+ 376.18832 199.8
[M-H]- 352.19182 193.6
[M+NH4]+ 371.23292 207.0
[M+K]+ 392.16226 191.5
[M+H-H2O]+ 336.19636 177.8
[M+HCOO]- 398.19730 199.3
[M+CH3COO]- 412.21295 225.5
[M+Na-2H]- 374.17377 192.2
[M]+ 353.19855 184.7
[M]- 353.19965 184.7
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.