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]+ 421.261636 202.8
[M+Na]+ 443.243578 210.3
[M-H]- 419.247084 206.7
[M+NH4]+ 438.288183 221.0
[M+K]+ 459.217518 198.1
[M+H-H2O]+ 403.251620 191.2
[M+HCOO]- 465.252561 205.7
[M+CH3COO]- 479.268211 238.8
[M+Na-2H]- 441.229026 199.8
[M]+ 420.25381142 195.1
[M]- 420.25490858 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.