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]+ 328.227096 180.1
[M+Na]+ 350.209038 181.1
[M-H]- 326.212544 185.6
[M+NH4]+ 345.253643 194.4
[M+K]+ 366.182978 180.8
[M+H-H2O]+ 310.217080 173.2
[M+HCOO]- 372.218021 196.0
[M+CH3COO]- 386.233671 209.7
[M+Na-2H]- 348.194486 183.1
[M]+ 327.21927142 173.5
[M]- 327.22036858 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.