CID 3087513

3-beta-hydroxy-17-beta-((n-methylpiperazino)acetylamino)-5-alpha-androstane

Structural Information

Molecular Formula
C26H45N3O2
SMILES
C[C@]12CC[C@@H](C[C@@H]1CCC3C2CC[C@]4(C3CC[C@@H]4NC(=O)CN5CCN(CC5)C)C)O
InChI
InChI=1S/C26H45N3O2/c1-25-10-8-19(30)16-18(25)4-5-20-21-6-7-23(26(21,2)11-9-22(20)25)27-24(31)17-29-14-12-28(3)13-15-29/h18-23,30H,4-17H2,1-3H3,(H,27,31)/t18-,19-,20?,21?,22?,23-,25-,26-/m0/s1
InChIKey
QFBNAGXBPHDTHX-CUTQXZKCSA-N
Compound name
N-[(3S,5S,10S,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-methylpiperazin-1-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.35117 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.35845 211.0
[M+Na]+ 454.34039 210.2
[M-H]- 430.34389 211.8
[M+NH4]+ 449.38499 224.7
[M+K]+ 470.31433 204.0
[M+H-H2O]+ 414.34843 200.5
[M+HCOO]- 476.34937 210.9
[M+CH3COO]- 490.36502 214.0
[M+Na-2H]- 452.32584 205.0
[M]+ 431.35062 197.6
[M]- 431.35172 197.6
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.