CID 29518

Androst-5-ene-3-beta,17-beta-diamine, n(sup 3)-methyl-, dihydrochloride

Structural Information

Molecular Formula
C20H34N2
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2N)CC=C4[C@@]3(CC[C@@H](C4)NC)C
InChI
InChI=1S/C20H34N2/c1-19-10-8-14(22-3)12-13(19)4-5-15-16-6-7-18(21)20(16,2)11-9-17(15)19/h4,14-18,22H,5-12,21H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1
InChIKey
IQPGPZYJBABJMD-RBZZARIASA-N
Compound name
(3S,8R,9S,10R,13S,14S,17S)-3-N,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.2722 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.279476 174.4
[M+Na]+ 325.261418 178.3
[M-H]- 301.264924 177.9
[M+NH4]+ 320.306023 197.5
[M+K]+ 341.235358 172.2
[M+H-H2O]+ 285.269460 167.6
[M+HCOO]- 347.270401 186.2
[M+CH3COO]- 361.286051 183.1
[M+Na-2H]- 323.246866 175.2
[M]+ 302.27165142 164.7
[M]- 302.27274858 164.7
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.