CID 9805252

Sulamserod

Structural Information

Molecular Formula
C19H28ClN3O5S
SMILES
CS(=O)(=O)NCCN1CCC(CC1)CCC(=O)C2=CC(=C(C3=C2OCCO3)N)Cl
InChI
InChI=1S/C19H28ClN3O5S/c1-29(25,26)22-6-9-23-7-4-13(5-8-23)2-3-16(24)14-12-15(20)17(21)19-18(14)27-10-11-28-19/h12-13,22H,2-11,21H2,1H3
InChIKey
NBUGBCTWXCXBQD-UHFFFAOYSA-N
Compound name
N-[2-[4-[3-(5-amino-6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-3-oxopropyl]piperidin-1-yl]ethyl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

150
Patents

445.14383 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.15111 202.5
[M+Na]+ 468.13305 205.9
[M-H]- 444.13655 207.7
[M+NH4]+ 463.17765 208.8
[M+K]+ 484.10699 203.1
[M+H-H2O]+ 428.14109 194.8
[M+HCOO]- 490.14203 205.6
[M+CH3COO]- 504.15768 231.5
[M+Na-2H]- 466.11850 203.4
[M]+ 445.14328 204.4
[M]- 445.14438 204.4
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