CID 1785

5-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-4-ol n,n-dimethylcarbamate

Structural Information

Molecular Formula
C22H20N2O3S
SMILES
CN(C)C(=O)OC1=C(SC2=CC=CC=C2N3C1=CC=C3)C4=CC=C(C=C4)OC
InChI
InChI=1S/C22H20N2O3S/c1-23(2)22(25)27-20-18-8-6-14-24(18)17-7-4-5-9-19(17)28-21(20)15-10-12-16(26-3)13-11-15/h4-14H,1-3H3
InChIKey
RGAJIKNGJBAVQP-UHFFFAOYSA-N
Compound name
[6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] N,N-dimethylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

392.11948 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.12676 195.6
[M+Na]+ 415.10870 202.7
[M-H]- 391.11220 205.8
[M+NH4]+ 410.15330 209.8
[M+K]+ 431.08264 203.4
[M+H-H2O]+ 375.11674 188.8
[M+HCOO]- 437.11768 212.1
[M+CH3COO]- 451.13333 205.8
[M+Na-2H]- 413.09415 196.2
[M]+ 392.11893 200.2
[M]- 392.12003 200.2
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

patents stripe