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]+ 427.21623 202.6
[M+Na]+ 449.19817 205.8
[M-H]- 425.20167 204.6
[M+NH4]+ 444.24277 208.6
[M+K]+ 465.17211 203.6
[M+H-H2O]+ 409.20621 190.8
[M+HCOO]- 471.20715 207.3
[M+CH3COO]- 485.22280 207.6
[M+Na-2H]- 447.18362 202.3
[M]+ 426.20840 200.1
[M]- 426.20950 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.