CID 41725

Brn 0806461

Structural Information

Molecular Formula
C17H26N2O2
SMILES
CC1=CC2=C(C=C1C)OCCC([C@H]2O)N3CCN(CC3)C
InChI
InChI=1S/C17H26N2O2/c1-12-10-14-16(11-13(12)2)21-9-4-15(17(14)20)19-7-5-18(3)6-8-19/h10-11,15,17,20H,4-9H2,1-3H3/t15?,17-/m0/s1
InChIKey
KBSNTLZPSVLGIS-LWKPJOBUSA-N
Compound name
(5S)-7,8-dimethyl-4-(4-methylpiperazin-1-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.19943 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.20671 173.4
[M+Na]+ 313.18865 184.1
[M+NH4]+ 308.23325 180.3
[M+K]+ 329.16259 179.0
[M-H]- 289.19215 177.4
[M+Na-2H]- 311.17410 176.6
[M]+ 290.19888 176.1
[M]- 290.19998 176.1
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.