CID 212735

8-(1,4-benzodioxan-2-ylmethyl)-4-(4-methoxyphenyl)-3-oxo-1-thia-4,8-diazaspiro(4.5)decane hcl

Structural Information

Molecular Formula
C23H26N2O4S
SMILES
COC1=CC=C(C=C1)N2C(=O)CSC23CCN(CC3)CC4COC5=CC=CC=C5O4
InChI
InChI=1S/C23H26N2O4S/c1-27-18-8-6-17(7-9-18)25-22(26)16-30-23(25)10-12-24(13-11-23)14-19-15-28-20-4-2-3-5-21(20)29-19/h2-9,19H,10-16H2,1H3
InChIKey
MKGGVSQVUQUOBW-UHFFFAOYSA-N
Compound name
8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(4-methoxyphenyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.16132 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.16860 199.4
[M+Na]+ 449.15054 204.9
[M-H]- 425.15404 209.2
[M+NH4]+ 444.19514 208.8
[M+K]+ 465.12448 202.2
[M+H-H2O]+ 409.15858 189.5
[M+HCOO]- 471.15952 206.1
[M+CH3COO]- 485.17517 207.2
[M+Na-2H]- 447.13599 198.4
[M]+ 426.16077 198.2
[M]- 426.16187 198.2
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.