CID 3079569

Brn 4209328

Structural Information

Molecular Formula
C24H37ClN2O2
SMILES
C[C@]12CC[C@@H](C[C@@H]1CCC3C2CC[C@]4(C3CC[C@@H]4N(C)CC#N)C)OC(=O)CCl
InChI
InChI=1S/C24H37ClN2O2/c1-23-10-8-17(29-22(28)15-25)14-16(23)4-5-18-19-6-7-21(27(3)13-12-26)24(19,2)11-9-20(18)23/h16-21H,4-11,13-15H2,1-3H3/t16-,17-,18?,19?,20?,21-,23-,24-/m0/s1
InChIKey
JOKRPORJXQCDAP-HWYRMRFUSA-N
Compound name
[(3S,5S,10S,13S,17S)-17-[cyanomethyl(methyl)amino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-chloroacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.25436 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.26164 202.8
[M+Na]+ 443.24358 210.3
[M-H]- 419.24708 206.7
[M+NH4]+ 438.28818 221.0
[M+K]+ 459.21752 198.1
[M+H-H2O]+ 403.25162 191.2
[M+HCOO]- 465.25256 205.7
[M+CH3COO]- 479.26821 238.8
[M+Na-2H]- 441.22903 199.8
[M]+ 420.25381 195.1
[M]- 420.25491 195.1
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.