CID 212776

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

Structural Information

Molecular Formula
C23H26N2O3S
SMILES
C1CN(CCC12N(C(=O)CS2)CC3=CC=CC=C3)CC4COC5=CC=CC=C5O4
InChI
InChI=1S/C23H26N2O3S/c26-22-17-29-23(25(22)14-18-6-2-1-3-7-18)10-12-24(13-11-23)15-19-16-27-20-8-4-5-9-21(20)28-19/h1-9,19H,10-17H2
InChIKey
KKJCQCWWIRYUMZ-UHFFFAOYSA-N
Compound name
4-benzyl-8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.1664 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.17368 195.9
[M+Na]+ 433.15562 200.9
[M-H]- 409.15912 205.3
[M+NH4]+ 428.20022 205.8
[M+K]+ 449.12956 197.5
[M+H-H2O]+ 393.16366 185.8
[M+HCOO]- 455.16460 202.5
[M+CH3COO]- 469.18025 203.6
[M+Na-2H]- 431.14107 195.1
[M]+ 410.16585 192.8
[M]- 410.16695 192.8
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.