CID 220345

Nsc 2963

Structural Information

Molecular Formula
C22H29NO
SMILES
CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C#N)C)C(=O)C
InChI
InChI=1S/C22H29NO/c1-14(2)17-11-16-7-8-20-21(4,13-23)9-6-10-22(20,5)19(16)12-18(17)15(3)24/h11-12,14,20H,6-10H2,1-5H3/t20-,21-,22+/m0/s1
InChIKey
RPSVTEGZYQRWAE-FDFHNCONSA-N
Compound name
(1R,4aS,10aR)-6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.2249 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.23218 181.8
[M+Na]+ 346.21412 191.6
[M-H]- 322.21762 185.8
[M+NH4]+ 341.25872 200.5
[M+K]+ 362.18806 182.2
[M+H-H2O]+ 306.22216 169.8
[M+HCOO]- 368.22310 191.8
[M+CH3COO]- 382.23875 223.4
[M+Na-2H]- 344.19957 182.2
[M]+ 323.22435 174.8
[M]- 323.22545 174.8
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.