CID 3050926

D 788

Structural Information

Molecular Formula
C23H30N4O2S
SMILES
CC(=O)OCCN1CCCN(CC1)CCCN2C3=CC=CC=C3SC4=C2N=CC=C4
InChI
InChI=1S/C23H30N4O2S/c1-19(28)29-18-17-26-12-5-11-25(15-16-26)13-6-14-27-20-7-2-3-8-21(20)30-22-9-4-10-24-23(22)27/h2-4,7-10H,5-6,11-18H2,1H3
InChIKey
JJWKFUCKMMAEJA-UHFFFAOYSA-N
Compound name
2-[4-(3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)-1,4-diazepan-1-yl]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.20895 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.216226 202.6
[M+Na]+ 449.198168 205.8
[M-H]- 425.201674 204.6
[M+NH4]+ 444.242773 208.6
[M+K]+ 465.172108 203.6
[M+H-H2O]+ 409.206210 190.8
[M+HCOO]- 471.207151 207.3
[M+CH3COO]- 485.222801 207.6
[M+Na-2H]- 447.183616 202.3
[M]+ 426.20840142 200.1
[M]- 426.20949858 200.1
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.