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 169.7
[M+Na]+ 313.18865 174.4
[M-H]- 289.19215 174.3
[M+NH4]+ 308.23325 181.2
[M+K]+ 329.16259 175.4
[M+H-H2O]+ 273.19669 161.1
[M+HCOO]- 335.19763 180.8
[M+CH3COO]- 349.21328 178.6
[M+Na-2H]- 311.17410 170.6
[M]+ 290.19888 163.2
[M]- 290.19998 163.2
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.