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]+ 260.20088 164.4
[M+Na]+ 282.18282 171.4
[M-H]- 258.18632 166.4
[M+NH4]+ 277.22742 185.5
[M+K]+ 298.15676 166.1
[M+H-H2O]+ 242.19086 157.8
[M+HCOO]- 304.19180 179.7
[M+CH3COO]- 318.20745 175.1
[M+Na-2H]- 280.16827 167.1
[M]+ 259.19305 162.5
[M]- 259.19415 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.