CID 6190

66-50-2

Structural Information

Molecular Formula
C29H56N2
SMILES
CC[N+](C)(CC)[C@@H]1CC[C@]2(C(C1)CC[C@@H]3C2CC[C@]4(C3CC[C@H]4[N+](C)(CC)CC)C)C
InChI
InChI=1S/C29H56N2/c1-9-30(7,10-2)23-17-19-28(5)22(21-23)13-14-24-25-15-16-27(31(8,11-3)12-4)29(25,6)20-18-26(24)28/h22-27H,9-21H2,1-8H3/q+2/t22?,23-,24+,25?,26?,27-,28+,29+/m1/s1
InChIKey
VLCKZLLREKLLBV-HKDOHRGLSA-N
Compound name
[(3R,8R,10S,13S,17R)-3-[diethyl(methyl)azaniumyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-diethyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.44434 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.45162 208.9
[M+Na]+ 455.43356 208.1
[M-H]- 431.43706 213.4
[M+NH4]+ 450.47816 227.4
[M+K]+ 471.40750 192.7
[M+H-H2O]+ 415.44160 206.7
[M+HCOO]- 477.44254 215.1
[M+CH3COO]- 491.45819 232.9
[M+Na-2H]- 453.41901 213.3
[M]+ 432.44379 200.6
[M]- 432.44489 200.6
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.