CID 132203

139079-39-3

Structural Information

Molecular Formula
C21H25N3O3S
SMILES
C1CN(CCN1CCOCCO)C2=NC3=C(C=C(C=C3)O)SC4=CC=CC=C42
InChI
InChI=1S/C21H25N3O3S/c25-12-14-27-13-11-23-7-9-24(10-8-23)21-17-3-1-2-4-19(17)28-20-15-16(26)5-6-18(20)22-21/h1-6,15,25-26H,7-14H2
InChIKey
VEGVCHRFYPFJFO-UHFFFAOYSA-N
Compound name
6-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]benzo[b][1,4]benzothiazepin-2-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

186
Patents

399.16165 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.16893 194.6
[M+Na]+ 422.15087 199.3
[M-H]- 398.15437 196.5
[M+NH4]+ 417.19547 202.2
[M+K]+ 438.12481 197.3
[M+H-H2O]+ 382.15891 185.1
[M+HCOO]- 444.15985 200.7
[M+CH3COO]- 458.17550 200.7
[M+Na-2H]- 420.13632 196.1
[M]+ 399.16110 192.1
[M]- 399.16220 192.1
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