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 236.7
[M+Na]+ 643.44452 244.1
[M-H]- 619.44802 238.2
[M+NH4]+ 638.48912 243.2
[M+K]+ 659.41846 216.4
[M+H-H2O]+ 603.45256 222.7
[M+HCOO]- 665.45350 226.8
[M+CH3COO]- 679.46915 251.6
[M+Na-2H]- 641.42997 229.6
[M]+ 620.45475 219.2
[M]- 620.45585 219.2
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.