CID 467443

6-ethyl-5,5-dihydroxy-6-phenyl-pyrrolo[2,1-d][1,5]benzothiazepin-7-one

Structural Information

Molecular Formula
C20H19NO3S
SMILES
CCC1(C(=O)C2=CC=CN2C3=CC=CC=C3S1(O)O)C4=CC=CC=C4
InChI
InChI=1S/C20H19NO3S/c1-2-20(15-9-4-3-5-10-15)19(22)17-12-8-14-21(17)16-11-6-7-13-18(16)25(20,23)24/h3-14,23-24H,2H2,1H3
InChIKey
RSYDIPIEHVNIJQ-UHFFFAOYSA-N
Compound name
6-ethyl-5,5-dihydroxy-6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

353.10855 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.11583 185.7
[M+Na]+ 376.09777 194.8
[M-H]- 352.10127 192.2
[M+NH4]+ 371.14237 203.4
[M+K]+ 392.07171 191.6
[M+H-H2O]+ 336.10581 179.7
[M+HCOO]- 398.10675 198.1
[M+CH3COO]- 412.12240 195.6
[M+Na-2H]- 374.08322 188.7
[M]+ 353.10800 185.8
[M]- 353.10910 185.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.