CID 3076145

130260-27-4

Structural Information

Molecular Formula
C21H29NO2
SMILES
CC1(CCCCCC1)NCC(COC2=CC=CC3=CC=CC=C32)O
InChI
InChI=1S/C21H29NO2/c1-21(13-6-2-3-7-14-21)22-15-18(23)16-24-20-12-8-10-17-9-4-5-11-19(17)20/h4-5,8-12,18,22-23H,2-3,6-7,13-16H2,1H3
InChIKey
KTMYXMJNKUQYBQ-UHFFFAOYSA-N
Compound name
1-[(1-methylcycloheptyl)amino]-3-naphthalen-1-yloxypropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.21982 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.22710 180.1
[M+Na]+ 350.20904 181.1
[M-H]- 326.21254 185.6
[M+NH4]+ 345.25364 194.4
[M+K]+ 366.18298 180.8
[M+H-H2O]+ 310.21708 173.2
[M+HCOO]- 372.21802 196.0
[M+CH3COO]- 386.23367 209.7
[M+Na-2H]- 348.19449 183.1
[M]+ 327.21927 173.5
[M]- 327.22037 173.5
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.