CID 125000

2,16-dipiperidinoandrostane-3,17-diol dipivalate

Structural Information

Molecular Formula
C39H66N2O4
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2OC(=O)C(C)(C)C)N4CCCCC4)CC[C@@H]5[C@@]3(C[C@@H]([C@H](C5)OC(=O)C(C)(C)C)N6CCCCC6)C
InChI
InChI=1S/C39H66N2O4/c1-36(2,3)34(42)44-32-23-26-15-16-27-28(39(26,8)25-31(32)41-21-13-10-14-22-41)17-18-38(7)29(27)24-30(40-19-11-9-12-20-40)33(38)45-35(43)37(4,5)6/h26-33H,9-25H2,1-8H3/t26-,27+,28-,29-,30-,31-,32-,33-,38-,39-/m0/s1
InChIKey
UAXYDQGRJRUBNC-ZMFKFFRCSA-N
Compound name
[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-(2,2-dimethylpropanoyloxy)-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

626.50226 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.50954 259.7
[M+Na]+ 649.49148 253.4
[M-H]- 625.49498 261.8
[M+NH4]+ 644.53608 265.3
[M+K]+ 665.46542 249.5
[M+H-H2O]+ 609.49952 248.6
[M+HCOO]- 671.50046 248.5
[M+CH3COO]- 685.51611 267.8
[M+Na-2H]- 647.47693 248.7
[M]+ 626.50171 246.7
[M]- 626.50281 246.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe