CID 3042932

1h-benz(e)indol-8-ol, 2,3,3a,4,5,9b-hexahydro-9b-butyl-3-methyl-, hydrobromide, cis-

Structural Information

Molecular Formula
C17H25NO
SMILES
CCCC[C@@]12CCN([C@@H]1CCC3=C2C=C(C=C3)O)C
InChI
InChI=1S/C17H25NO/c1-3-4-9-17-10-11-18(2)16(17)8-6-13-5-7-14(19)12-15(13)17/h5,7,12,16,19H,3-4,6,8-11H2,1-2H3/t16-,17+/m1/s1
InChIKey
MPNUDZSNJPIQNO-SJORKVTESA-N
Compound name
(3aR,9bS)-9b-butyl-3-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-8-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.1936 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.200876 164.4
[M+Na]+ 282.182818 171.4
[M-H]- 258.186324 166.4
[M+NH4]+ 277.227423 185.5
[M+K]+ 298.156758 166.1
[M+H-H2O]+ 242.190860 157.8
[M+HCOO]- 304.191801 179.7
[M+CH3COO]- 318.207451 175.1
[M+Na-2H]- 280.168266 167.1
[M]+ 259.19305142 162.5
[M]- 259.19414858 162.5
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.