CID 9933928

Kcb-328

Structural Information

Molecular Formula
C20H29N3O5S
SMILES
CN(CCC1=CC(=C(C=C1)OC)OC)CCOC2=C(C=C(C=C2)NS(=O)(=O)C)N
InChI
InChI=1S/C20H29N3O5S/c1-23(10-9-15-5-7-19(26-2)20(13-15)27-3)11-12-28-18-8-6-16(14-17(18)21)22-29(4,24)25/h5-8,13-14,22H,9-12,21H2,1-4H3
InChIKey
ZOQHJQODUHVVEV-UHFFFAOYSA-N
Compound name
N-[3-amino-4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

76
Patents

423.1828 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.19008 199.7
[M+Na]+ 446.17202 204.2
[M-H]- 422.17552 206.7
[M+NH4]+ 441.21662 209.5
[M+K]+ 462.14596 201.6
[M+H-H2O]+ 406.18006 189.8
[M+HCOO]- 468.18100 219.0
[M+CH3COO]- 482.19665 235.8
[M+Na-2H]- 444.15747 200.7
[M]+ 423.18225 207.4
[M]- 423.18335 207.4
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