CID 53234284

Osu-2s

Structural Information

Molecular Formula
C21H37NO2
SMILES
CCC[C@](CCC1=CC=C(C=C1)OCCCCCC(C)C)(CO)N
InChI
InChI=1S/C21H37NO2/c1-4-14-21(22,17-23)15-13-19-9-11-20(12-10-19)24-16-7-5-6-8-18(2)3/h9-12,18,23H,4-8,13-17,22H2,1-3H3/t21-/m0/s1
InChIKey
MDUCYXCGWGNEMH-NRFANRHFSA-N
Compound name
(2S)-2-amino-2-[2-[4-(6-methylheptoxy)phenyl]ethyl]pentan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

7
Patents

335.28244 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.289716 190.2
[M+Na]+ 358.271658 192.1
[M-H]- 334.275164 190.1
[M+NH4]+ 353.316263 202.8
[M+K]+ 374.245598 188.0
[M+H-H2O]+ 318.279700 182.6
[M+HCOO]- 380.280641 207.4
[M+CH3COO]- 394.296291 215.5
[M+Na-2H]- 356.257106 189.5
[M]+ 335.28189142 192.9
[M]- 335.28298858 192.9
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