CID 3039400

3alpha,17beta-diacetoxy-2beta,16beta-dipiperidino-5alpha-androstane diprop-2-ynylbromide

Structural Information

Molecular Formula
C39H60N2O4
SMILES
CC(=O)O[C@H]1C[C@@H]2CCC3C([C@]2(CC1[N+]4(CCCCC4)CC#C)C)CC[C@]5(C3CC([C@@H]5OC(=O)C)[N+]6(CCCCC6)CC#C)C
InChI
InChI=1S/C39H60N2O4/c1-7-19-40(21-11-9-12-22-40)34-26-33-31-16-15-30-25-36(44-28(3)42)35(41(20-8-2)23-13-10-14-24-41)27-39(30,6)32(31)17-18-38(33,5)37(34)45-29(4)43/h1-2,30-37H,9-27H2,3-6H3/q+2/t30-,31?,32?,33?,34?,35?,36-,37-,38-,39-/m0/s1
InChIKey
KJTUZTQNUBRTRP-RGPCPAEBSA-N
Compound name
[(3S,5S,10S,13S,17R)-17-acetyloxy-10,13-dimethyl-2,16-bis(1-prop-2-ynylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.4553 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.46258 239.1
[M+Na]+ 643.44452 245.1
[M+NH4]+ 638.48912 242.5
[M+K]+ 659.41846 231.4
[M-H]- 619.44802 231.3
[M+Na-2H]- 641.42997 235.2
[M]+ 620.45475 237.2
[M]- 620.45585 237.2
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.