CID 77050638

Bms-986104

Structural Information

Molecular Formula
C22H35NO
SMILES
CCCCCC[C@@H]1CCC2=C(C1)C=CC(=C2)[C@H]3CC[C@@](C3)(CO)N
InChI
InChI=1S/C22H35NO/c1-2-3-4-5-6-17-7-8-19-14-20(10-9-18(19)13-17)21-11-12-22(23,15-21)16-24/h9-10,14,17,21,24H,2-8,11-13,15-16,23H2,1H3/t17-,21+,22-/m1/s1
InChIKey
BPMMYKAHRIEVDH-VOQZNFBZSA-N
Compound name
[(1R,3S)-1-amino-3-[(6R)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

178
Patents

329.27185 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.27913 185.6
[M+Na]+ 352.26107 194.8
[M+NH4]+ 347.30567 195.6
[M+K]+ 368.23501 186.0
[M-H]- 328.26457 190.0
[M+Na-2H]- 350.24652 190.2
[M]+ 329.27130 188.1
[M]- 329.27240 188.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe