CID 3065097

1-piperazineethanol, 4-(10,11-dihydro-3-fluoro-8-(1-methylethyl)dibenzo(b,f)thiepin-10-yl)-, (r*,s*)-(+-), s-oxide, (z)-2-butenedioate (1:1) (salt)

Structural Information

Molecular Formula
C23H29FN2O2S
SMILES
CC(C)C1=CC2=C(C=C1)S(=O)C3=C(C[C@@H]2N4CCN(CC4)CCO)C=CC(=C3)F
InChI
InChI=1S/C23H29FN2O2S/c1-16(2)17-4-6-22-20(13-17)21(26-9-7-25(8-10-26)11-12-27)14-18-3-5-19(24)15-23(18)29(22)28/h3-6,13,15-16,21,27H,7-12,14H2,1-2H3/t21-,29?/m0/s1
InChIKey
AVZRWIABYKGNOD-TYKNXJODSA-N
Compound name
2-[4-[(5S)-9-fluoro-11-oxo-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.1934 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.20068 197.6
[M+Na]+ 439.18262 207.8
[M+NH4]+ 434.22722 204.0
[M+K]+ 455.15656 199.7
[M-H]- 415.18612 199.7
[M+Na-2H]- 437.16807 200.4
[M]+ 416.19285 200.0
[M]- 416.19395 200.0
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.