CID 3070444

86490-15-5

Structural Information

Molecular Formula
C34H33ClN2O3S
SMILES
C1CN(CCN1CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C4CC5=CC=CC=C5SC6=C4C=C(C=C6)Cl
InChI
InChI=1S/C34H33ClN2O3S/c35-28-15-16-32-29(24-28)30(23-25-9-7-8-14-31(25)41-32)37-19-17-36(18-20-37)21-22-40-33(38)34(39,26-10-3-1-4-11-26)27-12-5-2-6-13-27/h1-16,24,30,39H,17-23H2
InChIKey
CHBQMOYQDCSNJC-UHFFFAOYSA-N
Compound name
2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl 2-hydroxy-2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.19006 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.19734 240.9
[M+Na]+ 607.17928 243.5
[M-H]- 583.18278 248.9
[M+NH4]+ 602.22388 242.7
[M+K]+ 623.15322 240.2
[M+H-H2O]+ 567.18732 229.7
[M+HCOO]- 629.18826 240.2
[M+CH3COO]- 643.20391 243.7
[M+Na-2H]- 605.16473 240.2
[M]+ 584.18951 237.7
[M]- 584.19061 237.7
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.