CID 3038400

3-azonia-a-norcholest-3(5)-ene, 3-methyl-, iodide

Structural Information

Molecular Formula
C26H46N
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=[N+](CC[C@]34C)C)C
InChI
InChI=1S/C26H46N/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-26(5,16-17-27(24)6)23(20)14-15-25(21,22)4/h18-23H,7-17H2,1-6H3/q+1/t19-,20+,21-,22+,23+,25-,26-/m1/s1
InChIKey
IAXZXVPSSRHYKA-CEYJMKJVSA-N
Compound name
(3aR,3bS,5aR,6R,8aS,8bS)-1,3a,5a-trimethyl-6-[(2R)-6-methylheptan-2-yl]-2,3,3b,4,5,6,7,8,8a,8b,9,10-dodecahydroindeno[5,4-e]indol-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.36304 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.37032 205.0
[M+Na]+ 395.35226 207.5
[M-H]- 371.35576 207.5
[M+NH4]+ 390.39686 226.1
[M+K]+ 411.32620 196.0
[M+H-H2O]+ 355.36030 200.6
[M+HCOO]- 417.36124 211.8
[M+CH3COO]- 431.37689 218.3
[M+Na-2H]- 393.33771 200.1
[M]+ 372.36249 199.3
[M]- 372.36359 199.3
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.