CID 114657

13522-16-2

Structural Information

Molecular Formula
C29H50N2O2
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)N4CCCCC4)CC[C@@H]5[C@@]3(C[C@@H]([C@H](C5)O)N6CCCCC6)C
InChI
InChI=1S/C29H50N2O2/c1-28-12-11-22-21(23(28)18-24(27(28)33)30-13-5-3-6-14-30)10-9-20-17-26(32)25(19-29(20,22)2)31-15-7-4-8-16-31/h20-27,32-33H,3-19H2,1-2H3/t20-,21+,22-,23-,24-,25-,26-,27-,28-,29-/m0/s1
InChIKey
SMEIBKQQBOLIMJ-RIQJFVKASA-N
Compound name
(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-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]phenanthrene-3,17-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

458.38724 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.39452 222.2
[M+Na]+ 481.37646 219.6
[M-H]- 457.37996 223.7
[M+NH4]+ 476.42106 233.7
[M+K]+ 497.35040 212.0
[M+H-H2O]+ 441.38450 209.5
[M+HCOO]- 503.38544 216.2
[M+CH3COO]- 517.40109 223.1
[M+Na-2H]- 479.36191 212.0
[M]+ 458.38669 203.4
[M]- 458.38779 203.4
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