CID 101701

474-44-2

Structural Information

Molecular Formula
C21H37NO
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)N)C)C)O
InChI
InChI=1S/C21H37NO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,23H,4-12,22H2,1-3H3/t13-,14-,15+,16-,17+,18-,19-,20-,21+/m0/s1
InChIKey
VIQFMADXQMGZER-CGVINKDUSA-N
Compound name
(1S)-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

319.2875 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.29478 183.0
[M+Na]+ 342.27672 185.4
[M-H]- 318.28022 184.6
[M+NH4]+ 337.32132 204.8
[M+K]+ 358.25066 179.5
[M+H-H2O]+ 302.28476 177.0
[M+HCOO]- 364.28570 189.4
[M+CH3COO]- 378.30135 190.1
[M+Na-2H]- 340.26217 180.1
[M]+ 319.28695 171.7
[M]- 319.28805 171.7
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.