CID 3043067

54997-77-2

Structural Information

Molecular Formula
C26H34N2OS
SMILES
C1CCC(C1)C2=CC3=C(C=C2)SC4=CC=CC=C4CC3N5CCN(CC5)CCCO
InChI
InChI=1S/C26H34N2OS/c29-17-5-12-27-13-15-28(16-14-27)24-19-22-8-3-4-9-25(22)30-26-11-10-21(18-23(24)26)20-6-1-2-7-20/h3-4,8-11,18,20,24,29H,1-2,5-7,12-17,19H2
InChIKey
NPZXZCNIHCARKJ-UHFFFAOYSA-N
Compound name
3-[4-(3-cyclopentyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

422.2392 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.24648 206.0
[M+Na]+ 445.22842 207.9
[M-H]- 421.23192 212.1
[M+NH4]+ 440.27302 215.8
[M+K]+ 461.20236 203.7
[M+H-H2O]+ 405.23646 197.0
[M+HCOO]- 467.23740 210.9
[M+CH3COO]- 481.25305 211.2
[M+Na-2H]- 443.21387 201.1
[M]+ 422.23865 198.2
[M]- 422.23975 198.2
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

patents stripe