CID 41725

Dtxsid30971456

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]+ 291.206706 169.7
[M+Na]+ 313.188648 174.4
[M-H]- 289.192154 174.3
[M+NH4]+ 308.233253 181.2
[M+K]+ 329.162588 175.4
[M+H-H2O]+ 273.196690 161.1
[M+HCOO]- 335.197631 180.8
[M+CH3COO]- 349.213281 178.6
[M+Na-2H]- 311.174096 170.6
[M]+ 290.19888142 163.2
[M]- 290.19997858 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.