CID 3039394

5alpha-androstan-3alpha,17beta-diol, 2beta,16beta-bis(1-prop-2-ynylpiperidinio)-, dibromide

Structural Information

Molecular Formula
C35H56N2O2
SMILES
C[C@]12CCC3C(C1CC([C@@H]2O)[N+]4(CCCCC4)CC#C)CC[C@@H]5[C@@]3(CC([C@H](C5)O)[N+]6(CCCCC6)CC#C)C
InChI
InChI=1S/C35H56N2O2/c1-5-17-36(19-9-7-10-20-36)30-24-29-27-14-13-26-23-32(38)31(37(18-6-2)21-11-8-12-22-37)25-35(26,4)28(27)15-16-34(29,3)33(30)39/h1-2,26-33,38-39H,7-25H2,3-4H3/q+2/t26-,27?,28?,29?,30?,31?,32-,33-,34-,35-/m0/s1
InChIKey
KOTSISRMCXMECY-KNTPUBNESA-N
Compound name
(3S,5S,10S,13S,17R)-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]phenanthrene-3,17-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.4342 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.44148 224.0
[M+Na]+ 559.42342 232.7
[M-H]- 535.42692 224.9
[M+NH4]+ 554.46802 232.4
[M+K]+ 575.39736 203.5
[M+H-H2O]+ 519.43146 210.2
[M+HCOO]- 581.43240 214.3
[M+CH3COO]- 595.44805 240.5
[M+Na-2H]- 557.40887 218.3
[M]+ 536.43365 204.0
[M]- 536.43475 204.0
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.