CID 9798229

1449-61-2

Structural Information

Molecular Formula
C21H28O4
SMILES
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3C(=O)C=C2C1)CCC4=O)C)C
InChI
InChI=1S/C21H28O4/c1-12(22)25-14-6-8-20(2)13(10-14)11-17(23)19-15-4-5-18(24)21(15,3)9-7-16(19)20/h11,14-16,19H,4-10H2,1-3H3/t14-,15-,16-,19-,20-,21-/m0/s1
InChIKey
VVSMJVQHDZUPIL-XFKPDKBWSA-N
Compound name
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

70
Patents

344.19876 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.20604 184.0
[M+Na]+ 367.18798 192.5
[M+NH4]+ 362.23258 195.0
[M+K]+ 383.16192 184.1
[M-H]- 343.19148 185.4
[M+Na-2H]- 365.17343 185.2
[M]+ 344.19821 185.6
[M]- 344.19931 185.6
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

patents stripe