CID 456632

(3.beta.,5.alpha.,14.alpha.,20r)-24-amino-24-(dimethyliminio)-4,4,14-trimethylchol-8-en-3-ol, trifluoromethanesulfonate

Structural Information

Molecular Formula
C29H53N2O
SMILES
C[C@H](CCC(=[N+](C)C)N)C1CC[C@@]2(C1(CCC3C2CCC4C3(CCC(C4(C)C)O)C)C)C
InChI
InChI=1S/C29H52N2O/c1-19(9-12-25(30)31(7)8)20-13-17-29(6)22-10-11-23-26(2,3)24(32)15-16-27(23,4)21(22)14-18-28(20,29)5/h19-24,30,32H,9-18H2,1-8H3/p+1/t19-,20?,21?,22?,23?,24?,27?,28?,29+/m1/s1
InChIKey
NKGXRKLGDAYOOJ-BGFSMMKOSA-O
Compound name
[(4R)-1-amino-4-[(14S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentylidene]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

445.4158 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.42308 212.3
[M+Na]+ 468.40502 213.4
[M-H]- 444.40852 214.2
[M+NH4]+ 463.44962 232.8
[M+K]+ 484.37896 202.9
[M+H-H2O]+ 428.41306 209.4
[M+HCOO]- 490.41400 216.0
[M+CH3COO]- 504.42965 236.3
[M+Na-2H]- 466.39047 209.3
[M]+ 445.41525 203.1
[M]- 445.41635 203.1
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.